Mrv0541 02231219262D          

 17 18  0  0  1  0            999 V2000
   17.9364   -6.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3716   -8.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9868   -8.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8399   -5.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2690   -5.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5544   -4.4267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2690   -3.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564   -7.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2690   -6.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6014   -6.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6815   -7.7589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1662   -8.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9834   -5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5544   -5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9834   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2690   -4.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6978   -4.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  9  5  1  6  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002224

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(=O)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6?,7-,8-/m1/s1

> <INCHI_KEY>
LUCHPKXVUGJYGU-SPDVFEMOSA-N

> <FORMULA>
C10H15N3O4

> <MOLECULAR_WEIGHT>
241.2438

> <EXACT_MASS>
241.106255983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.341430172428066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-1.5013287319999995

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787549172762255

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894901399805956

> <JCHEM_PKA_STRONGEST_BASIC>
0.4056210110378124

> <JCHEM_POLAR_SURFACE_AREA>
108.37999999999998

> <JCHEM_REFRACTIVITY>
57.3912

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002224

> <GENERIC_NAME>
5-Methyldeoxycytidine

> <SYNONYMS>
2'-Deoxy-5-methylcytidine; 5-Methyl-2'-deoxycytidine

$$$$