8583
  -OEChem-04250617242D

 46 48  0     1  0  0  0  0  0999 V2000
    5.4105    3.3034    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0474    1.6098    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.7735    4.9970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    2.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    4.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    3.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    5.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    5.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -1.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    2.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    4.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.6534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917   -1.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -2.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9423   -1.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -4.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    3.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    1.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    6.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1851    4.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -2.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -1.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -0.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -3.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -2.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  2  0  0  0  0
  6 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 35  1  0  0  0  0
 10 34  1  0  0  0  0
 25 11  1  1  0  0  0
 11 36  1  0  0  0  0
 26 12  1  1  0  0  0
 12 37  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 17 28  2  0  0  0  0
 23 18  1  6  0  0  0
 18 27  1  0  0  0  0
 18 31  1  0  0  0  0
 19 27  1  0  0  0  0
 19 30  1  0  0  0  0
 19 38  1  0  0  0  0
 20 28  1  0  0  0  0
 20 30  2  0  0  0  0
 21 29  1  0  0  0  0
 21 31  2  0  0  0  0
 24 22  1  6  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAMAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUIGoVECDWApAyCAeQIAPAALTAGDwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h11,18-19,21,23H

> <PUBCHEM_CACTVS_XLOGP>
-4.529

> <PUBCHEM_CACTVS_EXACT_MASS>
507.98

> <PUBCHEM_OPENEYE_MF>
C10H15N4O14P3

> <PUBCHEM_OPENEYE_MW>
508.166

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
268.79

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
507.98

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
151739

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000132069

> <PUBCHEM_SUBSTANCE_SYNONYM>
132-06-9
EINECS 205-046-7
INOSINE TRIPHOSPHATE
Inosine 5'-(tetrahydrogen triphosphate)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
132-06-9

> <PUBCHEM_XREF_EXT_ID>
000132069

> <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=000132069

> <PUBCHEM_CID_ASSOCIATIONS>
8583  1

> <PUBCHEM_BONDANNOTATIONS>
25  11  5
26  12  5
23  18  6
18  27  8
18  31  8
19  27  8
19  30  8
20  28  8
20  30  8
21  29  8
21  31  8
24  22  6
27  29  8
28  29  8

$$$$