Mrv0541 02231217312D          

 25 26  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04205

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@@H](OP(O)(O)=O)[C@H](COP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=CSNCBOPUCJOHLS-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.944557185942834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
402.022932388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O11P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-1.3661856519999995

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
402.1884

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4686033844228215

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8530579559179152

> <JCHEM_PKA_STRONGEST_BASIC>
-4.196427218009115

> <JCHEM_POLAR_SURFACE_AREA>
192.16

> <JCHEM_REFRACTIVITY>
77.1578

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-3',5'-Diphosphate

$$$$