12599
  -OEChem-04250614542D

 36 38  0     1  0  0  0  0  0999 V2000
    5.0474    3.4584    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    3.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    4.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    3.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.8048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    0.8132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9423    0.5026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    1.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -1.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -0.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  1  0  0  0  0
 16  5  1  1  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 14  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 18  1  0  0  0  0
 11 22  2  0  0  0  0
 12 19  2  0  0  0  0
 12 22  1  0  0  0  0
 15 13  1  6  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
12599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCBWAJAyEAeRAgPAALDACDwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18H,11H2

> <PUBCHEM_CACTVS_XLOGP>
-0.279

> <PUBCHEM_CACTVS_EXACT_MASS>
331.068

> <PUBCHEM_OPENEYE_MF>
C10H14N5O6P

> <PUBCHEM_OPENEYE_MW>
331.222

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
165.84

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
331.068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
155929

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000653634

> <PUBCHEM_SUBSTANCE_SYNONYM>
2'-DEOXY-5'-ADENYLIC ACID
2'-Deoxy-5'-adenosine monophosphate
2'-Deoxy-AMP
2'-Deoxyadenosine 5'-(dihydrogen phosphate)
2'-Deoxyadenosine 5'-phosphate
2'-Deoxyadenosine monophosphate
2'-Deoxyadenylic acid
2'-dAMP
2922-74-9
29576-96-3
5'-Adenylic acid, 2'-deoxy- (9CI)
653-63-4
75688-15-2
87578-08-3
Adenosine, 2'-deoxy-, 5'-(dihydrogen phosphate) (8CI)
Deoxy-5'-adenylic acid
Deoxy-AMP
Deoxyadenosine 5'-monophosphate
Deoxyadenosine 5'-phosphate
Deoxyadenylic acid
EINECS 211-503-1
NSC 77680
NSC 82625
PdA (VAN)
dAMP

> <PUBCHEM_GENERIC_REGISTRY_NAME>
2922-74-9
29576-96-3
653-63-4
75688-15-2
87578-08-3

> <PUBCHEM_XREF_EXT_ID>
000653634

> <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=000653634

> <PUBCHEM_CID_ASSOCIATIONS>
12599  1

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
11  18  8
11  22  8
12  19  8
12  22  8
15  13  6
18  20  8
19  20  8
16  5  5
14  9  6
9  19  8
9  21  8

$$$$