Mrv1652306131722002D          

 23 24  0  0  1  0            999 V2000
   -2.7679   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6245   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -3.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.5096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5775   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5025   -0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.0246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5420   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -2.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    1.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    2.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -1.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 10 15  1  1  0  0  0
 15 16  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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
  4 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06187

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1

> <INCHI_KEY>
VFCYZPOEGWLYRM-QCZKYFFMSA-N

> <FORMULA>
C14H22N4O5

> <MOLECULAR_WEIGHT>
326.353

> <EXACT_MASS>
326.159019824

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.437004355136395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.9236241900000005

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.217242117407856

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.588478954310006

> <JCHEM_PKA_STRONGEST_BASIC>
7.477596889673688

> <JCHEM_POLAR_SURFACE_AREA>
140.47

> <JCHEM_REFRACTIVITY>
79.03479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl (2S)-2-amino-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06187

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Valtorcitabine

> <SYNONYMS>
Valtorcitabine

> <SALTS>
Valtorcitabine dihydrochloride

$$$$