5885
  -OEChem-04250617272D

 76 80  0     1  0  0  0  0  0999 V2000
    9.2621   -0.1353    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.5257   -3.7428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770    1.0259    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.9548    0.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9992    1.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -1.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6115   -4.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4400   -3.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -4.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    1.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6152   -1.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    3.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2655   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137    0.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1206   -2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    0.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    6.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866    2.0037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9320    7.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290   -7.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    3.9524    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5412   -4.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5412   -6.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8629   -6.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290   -4.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    3.2081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8519   -3.8661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7140    2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8547   -2.2481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1046    2.2303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8035   -3.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9697    1.7288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8052   -2.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5998    6.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290   -6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950   -5.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950   -6.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    5.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248   -5.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8629   -5.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806   -1.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9409   -3.7029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5474   -4.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5515   -1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    7.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    7.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659   -7.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1920   -7.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060    2.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    2.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614   -1.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5700   -0.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    3.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2895   -4.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    2.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425   -2.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7054   -4.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    1.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3571   -2.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7448   -5.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -4.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    5.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    5.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    4.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  2  0  0  0  0
  3 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
 35  7  1  1  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 34 11  1  1  0  0  0
 11 52  1  0  0  0  0
 36 12  1  1  0  0  0
 12 53  1  0  0  0  0
 37 13  1  1  0  0  0
 13 54  1  0  0  0  0
 14 30  1  0  0  0  0
 14 32  1  0  0  0  0
 15 31  1  0  0  0  0
 15 33  1  0  0  0  0
 19 38  2  0  0  0  0
 21 38  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 39  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 30 23  1  6  0  0  0
 23 45  1  0  0  0  0
 23 46  2  0  0  0  0
 31 24  1  6  0  0  0
 24 40  1  0  0  0  0
 24 43  1  0  0  0  0
 25 41  1  0  0  0  0
 25 43  2  0  0  0  0
 26 39  1  0  0  0  0
 26 44  2  0  0  0  0
 27 40  2  0  0  0  0
 27 44  1  0  0  0  0
 32 28  1  6  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 33 29  1  6  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 34  1  0  0  0  0
 30 63  1  0  0  0  0
 31 35  1  0  0  0  0
 31 64  1  0  0  0  0
 32 36  1  0  0  0  0
 32 65  1  0  0  0  0
 33 37  1  0  0  0  0
 33 66  1  0  0  0  0
 34 36  1  0  0  0  0
 34 67  1  0  0  0  0
 35 37  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 42  1  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 42 45  2  0  0  0  0
 42 47  1  0  0  0  0
 43 71  1  0  0  0  0
 44 72  1  0  0  0  0
 45 73  1  0  0  0  0
 46 48  1  0  0  0  0
 46 74  1  0  0  0  0
 47 48  2  0  0  0  0
 47 75  1  0  0  0  0
 48 76  1  0  0  0  0
M  CHG  2  20  -1  23   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5885

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vgMAAAAAAAAAAAAAAAAAAWJEgAAsWAAAAAAAAFgB/gAAHgAQCCAADBzhnwY98L9MFxCoQzd3dICCgC01EqAJ2CE4dNiLePrA3dGeZYhvgALbyeb4MQoMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5S)-5-[[[[(2S,3S,4R,5R)-5-(5-aminocarbonylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[[[(2S,3S,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33-34,38H,22-23H2

> <PUBCHEM_CACTVS_EXACT_MASS>
743.075

> <PUBCHEM_OPENEYE_MF>
C21H28N7O17P3

> <PUBCHEM_OPENEYE_MW>
743.405

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@H]([C@@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@H]3[C@@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
367.62

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
743.075

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_SUBSTANCE_ID>
148688

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000053598

> <PUBCHEM_SUBSTANCE_SYNONYM>
10213-33-9
162195-92-8
25158-33-2
27678-67-7
4-26-00-03672 (Beilstein Handbook Reference)
53-59-8
Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'->'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt
Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt
BRN 3885115
Codehydrase II
Codehydrogenase II
Coenzyme II
Cozymase II
EINECS 200-178-1
NAD phosphate
NADP
Nadide phosphate
Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5',5'-ester with adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), inner salt
TPN
TPN (nucleotide)
Triphosphopyridine nucleotide

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10213-33-9
162195-92-8
25158-33-2
27678-67-7
53-59-8

> <PUBCHEM_XREF_EXT_ID>
000053598

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000053598

> <PUBCHEM_CID_ASSOCIATIONS>
5885  1
5702630  2

> <PUBCHEM_BONDANNOTATIONS>
34  11  5
36  12  5
37  13  5
30  23  6
23  45  8
23  46  8
31  24  6
24  40  8
24  43  8
25  41  8
25  43  8
26  39  8
26  44  8
27  40  8
27  44  8
32  28  6
33  29  6
39  41  8
40  41  8
42  45  8
42  47  8
46  48  8
47  48  8
35  7  5

$$$$