Mrv0541 02231217342D          

 20 21  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04280

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1C[C@@H](O[C@H]1COP(O)(O)=O)N1C=C[C@H](O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=ILSIYJVILUIVPM-VGRMVHKJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.03453811952861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
310.056601978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N2O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-1.9344694753333327

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
310.1978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2585610650906505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327575074404313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240343719470925

> <JCHEM_POLAR_SURFACE_AREA>
148.79

> <JCHEM_REFRACTIVITY>
62.8035

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-3-hydroxy-5-[(4S)-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1-yl]oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyldihydrogen Phosphate

$$$$