8582
  -OEChem-02210611252D

 36 38  0     1  0  0  0  0  0999 V2000
    2.0000   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.6582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9423    0.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9405   -0.6524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889   -0.9598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -1.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    3.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -0.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    3.3034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    2.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    1.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795    0.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.6808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    4.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  7  3  1  6  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  1  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  1  0  0  0
  9 30  1  0  0  0  0
 10 14  1  6  0  0  0
 10 21  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQK8c8AAAAAAAAAAAAAAAABAYgEAACAAAAAAAAABQAAAHgAAgCAIEADhHAgAsAUGlhAXzBdxB0GogICAdKAQFy2ogVABWINAVCDIQAoPgEAeANMCAAow8GAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h11,18-19H

> <PUBCHEM_CACTVS_XLOGP>
-2.929

> <PUBCHEM_OPENEYE_MF>
C10H13N4O8P

> <PUBCHEM_OPENEYE_MW>
348.206

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

> <PUBCHEM_CACTVS_TPSA>
175.73

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
151738

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000131997

> <PUBCHEM_SUBSTANCE_SYNONYM>
131-99-7
138240-72-9
485-83-6
5'-IMP
5'-INOSINIC ACID
BRN 0630517
EINECS 205-045-1
IMP
Inosine 5'-Monophosphoric acid
Inosine 5'-monophosphate
Inosine 5'-phosphate
Inosine monophosphate
Inosine-5'-monophosphoric acid
Inosinic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
131-99-7
138240-72-9
485-83-6

> <PUBCHEM_XREF_EXT_ID>
000131997

> <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=000131997

> <PUBCHEM_CID_ASSOCIATIONS>
8582  1

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  12  8
10  14  6
2  13  8
2  14  8
7  3  6
4  13  8
4  5  8
4  6  8
5  11  8
5  14  8
6  12  8
8  15  5
9  16  5

$$$$