Mrv1909 11151921402D          

 22 23  0  0  0  0            999 V2000
   -1.1208    2.5884    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    1.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    0.5259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2610    0.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.0409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8584    0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -0.7436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3037   -1.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.7436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4910   -1.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -2.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -2.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 13  8  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  0  0  0  0
 21 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  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>
DB03668

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1

> <INCHI_KEY>
AODYJUNLDJOADV-YXZULKJRSA-N

> <FORMULA>
C9H13N2O10P

> <MOLECULAR_WEIGHT>
340.1807

> <EXACT_MASS>
340.030781158

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.959130259962116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-2.954560263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.812013246913638

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.225387114545578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.66461970676862

> <JCHEM_POLAR_SURFACE_AREA>
182.93

> <JCHEM_REFRACTIVITY>
63.444

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03668

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00725

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-oxouridine 5'-phosphate

> <SYNONYMS>
5,6-dihydro-6-oxouridine 5'-monophosphate; 5,6-dihydro-6-oxouridine 5'-phosphate

$$$$