Mrv1909 01132014102D          

 23 23  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  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  0  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
 12  1  1  6  0  0  0
 13  2  1  1  0  0  0
 14  3  1  1  0  0  0
  4 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04128

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)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>
YMWIHKCBRFEJMH-RPDRRWSUSA-N

> <FORMULA>
C9H14N4O7

> <MOLECULAR_WEIGHT>
290.2301

> <EXACT_MASS>
290.086248822

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06885445386595648

> <JCHEM_AVERAGE_POLARIZABILITY>
25.946067661324832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.804457332666666

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.458024972735219

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.131119153402029

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741785782648344

> <JCHEM_POLAR_SURFACE_AREA>
180.57999999999998

> <JCHEM_REFRACTIVITY>
71.4054

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04128

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02045

> <DRUG_GROUPS>
experimental

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

> <SYNONYMS>
1-Deoxy-1-[(5-nitroso-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)amino]-D-ribitol

$$$$