Mrv1652305271900302D          

 20 22  0  0  1  0            999 V2000
   11.1081   -4.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5929   -7.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3936   -5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484   -7.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1081   -5.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860   -7.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -7.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791   -6.9975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8226   -5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1081   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8226   -6.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3936   -6.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5371   -5.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1081   -7.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849   -8.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484   -9.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -7.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9255   -6.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -8.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484   -8.7040    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  6  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  7  4  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  1  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022695

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CN([C@H]2CC3OP(O)(=O)OCC3O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6?,7?,8-/m1/s1

> <INCHI_KEY>
QSJFDOVQWZVUQG-KAVNDROISA-N

> <FORMULA>
C10H13N2O7P

> <MOLECULAR_WEIGHT>
304.1932

> <EXACT_MASS>
304.046037292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.511443985060225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(6R)-2-hydroxy-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.34608182933333287

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.960326744881405

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574617130883175

> <JCHEM_PKA_STRONGEST_BASIC>
-4.196420020667399

> <JCHEM_POLAR_SURFACE_AREA>
114.40000000000002

> <JCHEM_REFRACTIVITY>
62.505900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(6R)-2-hydroxy-2-oxo-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022695

> <GENERIC_NAME>
Thymidine 3',5'-cyclic monophosphate

$$$$