
  Mrv0541 02231219022D          

 25 26  0  0  1  0            999 V2000
    1.2169    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0040    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1478   -0.8044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4133   -0.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -1.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -0.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -0.3128    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -0.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -0.3093    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    0.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01274

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
UJLXYODCHAELLY-XLPZGREQSA-N

> <FORMULA>
C10H16N2O11P2

> <MOLECULAR_WEIGHT>
402.1884

> <EXACT_MASS>
402.022932388

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.126557782900996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.6644180996666658

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1904052249935324

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717480097137095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403442590936775

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999997

> <JCHEM_REFRACTIVITY>
77.1578

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dTDP

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01274

> <GENERIC_NAME>
dTDP

> <SYNONYMS>
Deoxy-TDP; Deoxythymidine 5'-diphosphate; dTDP; TDP; Thymidine 5'-diphosphate; Thymidine 5'-pyrophosphate

$$$$
