Mrv1909 01202018392D          

 24 24  0  0  0  0            999 V2000
   -0.3572   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.0938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 14  2  1  1  0  0  0
 15  3  1  1  0  0  0
  4 17  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
DB04162

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=C(C(=O)N([H])C(=O)N1[H])[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
KSKGHNZSCSCHEQ-RPDRRWSUSA-N

> <FORMULA>
C9H14N4O8

> <MOLECULAR_WEIGHT>
306.2295

> <EXACT_MASS>
306.081163444

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9270565303879438

> <JCHEM_AVERAGE_POLARIZABILITY>
26.74269996192797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitro-6-{[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-3.734728538666666

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.427029092237092

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.898327216206102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974178578288135

> <JCHEM_POLAR_SURFACE_AREA>
194.29

> <JCHEM_REFRACTIVITY>
73.14920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04162

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Nitro-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione

$$$$