Mrv0541 02241201502D          

 21 22  0  0  1  0            999 V2000
   10.3762   -7.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3762   -8.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -6.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -8.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472   -7.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472   -8.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -9.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906   -8.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8443   -8.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1769   -9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3963   -8.8457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9838   -9.5602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2327   -6.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5638   -9.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3194  -10.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2169   -8.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5524   -8.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7353  -10.7477    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068  -11.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5423  -10.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283  -10.9192    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
 21 18  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011692

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)N(C=C1)C1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8?/m1/s1

> <INCHI_KEY>
YQUAKORMLHPSLZ-ZRTZXPPTSA-N

> <FORMULA>
C9H14N3O8P

> <MOLECULAR_WEIGHT>
323.1965

> <EXACT_MASS>
323.051850951

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.841964959699627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R,5R)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.5103999501487175

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.75599185543662

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7455278000299557

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6495845878113445

> <JCHEM_POLAR_SURFACE_AREA>
175.14

> <JCHEM_REFRACTIVITY>
65.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011692

> <GENERIC_NAME>
Cytidine 2'-phosphate

$$$$