Mrv1909 11261921392D          

 24 26  0  0  0  0            999 V2000
    2.4606    2.0085    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    0.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -2.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    2.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    2.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -0.4848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6718   -1.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -1.5612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154    0.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8992    0.9675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4131    1.6341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3710    1.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0392    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  6  0  0  0
  5 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 11  1  1  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DB02309

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[N+]1=CNC2=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,(H4,12,13,17,18,19,20,21)/p+1/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
XHDARDSMKMUDDI-UUOKFMHZSA-O

> <FORMULA>
C10H14N4O9P

> <MOLECULAR_WEIGHT>
365.214

> <EXACT_MASS>
365.049291465

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.65781842046467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-9lambda5-purin-9-ylium

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-6.167751871471745

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3532628997927256

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1804101858026144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7320184971466444

> <JCHEM_POLAR_SURFACE_AREA>
194.32

> <JCHEM_REFRACTIVITY>
73.3774

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02309

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03260

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-monophosphate-9-beta-D-ribofuranosyl xanthine

$$$$