
  Mrv0541 02231219042D          

 29 30  0  0  1  0            999 V2000
    2.0202    0.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8084    0.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    0.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9499   -0.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2195    0.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -0.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -0.2719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -1.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    0.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -1.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    0.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -0.2650    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149   -1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340   -0.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    0.5575    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
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000346

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
NHVNXKFIZYSCEB-XLPZGREQSA-N

> <FORMULA>
C10H17N2O14P3

> <MOLECULAR_WEIGHT>
482.1683

> <EXACT_MASS>
481.989262798

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56790704656324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[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})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-2.086216578666666

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.511481363173379

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952835615680885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.24034425909658

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999994

> <JCHEM_REFRACTIVITY>
88.03069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dTTP

> <JCHEM_VEBER_RULE>
0

$$$$
