Mrv1652305012019262D          

 24 26  0  0  0  0            999 V2000
 9999.8098 9998.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1105 9999.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6018 9998.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8259 9999.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5434 9999.8848    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.129910000.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.2588 9999.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.956910000.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7231 9999.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3106 9998.6947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.1356 9998.6947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3905 9999.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.447410000.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3406 9999.8883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.254310000.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.674710000.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2698 9997.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2279 9999.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9729 9999.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5250 9998.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3320 9998.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5870 9999.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.034910000.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0551 9999.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10  1  1  1  0  0  0
 12  2  1  6  0  0  0
 11  3  1  1  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 18 23  1  0  0  0  0
 22 23  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 18  2  0  0  0  0
 20 17  2  0  0  0  0
 13 23  1  0  0  0  0
 22 14  1  0  0  0  0
 24 14  1  6  0  0  0
 24 10  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000419

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
DCTLYFZHFGENCW-UUOKFMHZSA-N

> <FORMULA>
C10H13N4O9P

> <MOLECULAR_WEIGHT>
364.2054

> <EXACT_MASS>
364.042014546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.985224417890663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.178401021903641

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249797574142393

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2561237815860213

> <JCHEM_PKA_STRONGEST_BASIC>
0.06851150749800639

> <JCHEM_POLAR_SURFACE_AREA>
192.46999999999997

> <JCHEM_REFRACTIVITY>
73.08139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthosine monophosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01554

> <GENERIC_NAME>
Xanthylic acid

$$$$