Mrv1652309042000242D          

 25 26  0  0  0  0            999 V2000
 9998.433210001.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.222310001.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6882 9999.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.211410000.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.403510000.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1168 9999.6899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7809 9998.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.832110000.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7066 9998.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5312 9998.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5536 9999.7023    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1414 9998.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.269010000.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9659 9998.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9245 9999.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.210110000.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4955 9999.6896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4955 9998.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2100 9998.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9245 9998.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3096 9999.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.642210000.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.897110000.8765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.722110000.8765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.977010000.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 16  1  0  0  0  0
 20 15  1  0  0  0  0
 16  4  2  0  0  0  0
 18  7  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23  1  1  6  0  0  0
 22 15  1  1  0  0  0
 24  2  1  6  0  0  0
 25  3  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000415

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
ZWIADYZPOWUWEW-XVFCMESISA-N

> <FORMULA>
C9H15N3O11P2

> <MOLECULAR_WEIGHT>
403.1764

> <EXACT_MASS>
403.018181361

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38641764457615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.342881794666666

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2106934533838944

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7787851127589387

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03320007450946405

> <JCHEM_POLAR_SURFACE_AREA>
221.66999999999996

> <JCHEM_REFRACTIVITY>
76.2906

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CDP

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01546

> <GENERIC_NAME>
CDP

$$$$