Mrv1909 12241914052D          

 22 23  0  0  0  0            999 V2000
   -0.4564   -2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -1.7009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2769   -2.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -1.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7444   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -0.3640    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    0.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499   -0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4019   -1.1519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0160   -1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    1.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  4  5  1  6  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  6  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03718

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1N=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

> <INCHI_KEY>
LRVZOSYMNMNQFR-SHUUEZRQSA-N

> <FORMULA>
C8H12N3O9P

> <MOLECULAR_WEIGHT>
325.1693

> <EXACT_MASS>
325.031115509

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5512878313119405

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79722592773338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.515571580333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.138837927456374

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2253217168415602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6657265410753905

> <JCHEM_POLAR_SURFACE_AREA>
178.22

> <JCHEM_REFRACTIVITY>
61.4911

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03718

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-aza uridine 5'-monophosphate

> <SYNONYMS>
6-Aza-UMP; 6-Aza-Uridine Monophosphate; 6-Azauridine-5'-monophosphate

$$$$