Mrv1909 12021923372D          

 30 31  0  0  0  0            999 V2000
    0.1767   -1.9943    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -2.5755    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -3.1568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -1.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552    1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -1.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -2.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -2.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    3.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -3.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -2.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -3.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    1.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    2.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -2.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -0.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6136   -0.7456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6937    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    0.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1287   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    2.8424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -3.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  1  0  0  0
  1  9  2  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  6  0  0  0
  2 13  2  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
 20  5  1  1  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
 11 28  2  0  0  0  0
 23 17  1  6  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  6  0  0  0
 22 23  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01965

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(P(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)N([H])C1=O)P(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
XZLLMTSKYYYJLH-SHYZEUOFSA-N

> <FORMULA>
C9H16N3O13P3

> <MOLECULAR_WEIGHT>
467.1569

> <EXACT_MASS>
466.989597149

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07239047133152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-3.2109276719999995

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.2404523020339264

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5822280806345032

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240321944396784

> <JCHEM_POLAR_SURFACE_AREA>
241.48999999999998

> <JCHEM_REFRACTIVITY>
85.62339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolipram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01965

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyuridine 5'-alpha,beta-imido-triphosphate

$$$$