
  Mrv0541 02231219132D          

 24 26  0  0  1  0            999 V2000
    1.1520    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    0.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -0.7554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -1.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2795    1.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -0.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1624   -1.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4730   -2.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -2.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -1.0424    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -1.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -0.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
 15 16  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_AVERAGE_POLARIZABILITY>
29.985134132161683

> <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>
-2.1784013145220453

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249797574162894

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2561242844414995

> <JCHEM_PKA_STRONGEST_BASIC>
0.06851104354397208

> <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

$$$$
