Mrv0541 02241201502D          

 20 22  0  0  1  0            999 V2000
   10.3600   -7.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5316   -8.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5754   -7.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   -8.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9624   -7.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1339   -8.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0900   -9.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3162   -8.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9837   -8.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712   -9.2950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6511   -8.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3962   -9.2950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1778   -7.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3162  -10.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511  -10.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357   -8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6073   -7.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9837  -10.5646    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3962  -11.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712  -11.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  2  8  1  0  0  0  0
 13  5  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  1  0  0  0
 11 16  1  6  0  0  0
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011691

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)N(C=C1)C1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1

> <INCHI_KEY>
NMPZCCZXCOMSDQ-ZRTZXPPTSA-N

> <FORMULA>
C9H12N3O7P

> <MOLECULAR_WEIGHT>
305.1812

> <EXACT_MASS>
305.041286265

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.76071278729555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3aR,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-amino-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-2.2562422969105067

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.584903044550341

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6486125153578648

> <JCHEM_PKA_STRONGEST_BASIC>
1.764223084638504

> <JCHEM_POLAR_SURFACE_AREA>
143.91

> <JCHEM_REFRACTIVITY>
61.6387

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3aR,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-aminopyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011691

> <GENERIC_NAME>
Cytidine 2',3'-cyclic phosphate

$$$$