Mrv1909 12091921052D          

 22 23  0  0  0  0            999 V2000
   -0.6947   -2.6185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -0.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -1.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -2.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -3.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    0.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -2.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    3.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    2.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8003   -0.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2795   -1.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1329    0.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7645   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    2.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 17  1  0  0  0  0
  8 18  2  0  0  0  0
 10 21  2  0  0  0  0
 16 11  1  6  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  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  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02805

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1

> <INCHI_KEY>
FOGRQMPFHUHIGU-PXBUCIJWSA-N

> <FORMULA>
C9H13N2O9P

> <MOLECULAR_WEIGHT>
324.1813

> <EXACT_MASS>
324.035866536

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.471428684897607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.538808173

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.906291562288525

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8747788650982968

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813006605658368

> <JCHEM_POLAR_SURFACE_AREA>
165.86

> <JCHEM_REFRACTIVITY>
63.43850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02805

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arabinouridine 3'-phosphate

> <SYNONYMS>
1-(3-O-phosphono-beta-L-arabinofuranosyl)Pyrimidine-2,4(1H,3H)-Dione; Arabinouridine 3'-Phosphate; Uracil arabinose-3'-phosphate

$$$$