Mrv0541 02231217452D          

 25 26  0  0  1  0            999 V2000
   -3.1329    8.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    7.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    7.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    6.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    6.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    6.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    5.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9837    5.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    4.4120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1830    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    3.9995    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8335    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    3.9995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    4.0764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8226    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    4.6895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0236    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04555

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](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+/m0/s1

> <INCHI_KEY>
InChIKey=ZWIADYZPOWUWEW-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.596839109038548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
403.018181361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N3O11P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,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>
-3.6281191525134506

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
403.1764

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.192246684339578

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.773876117451087

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5218997122237606

> <JCHEM_POLAR_SURFACE_AREA>
221.67

> <JCHEM_REFRACTIVITY>
76.2906

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Diphosphate

$$$$