Mrv1652309042000192D          

 21 22  0  0  0  0            999 V2000
10002.1188 9998.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.548510001.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.118810001.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6364 9999.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1067 9998.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9228 9999.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2071 9999.8723    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.619610000.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4914 9999.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.792510000.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1188 9999.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8333 9999.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.833310000.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.118810001.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.404310000.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4043 9999.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0178 9999.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6852 9999.4700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4303 9998.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6053 9998.6854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.3504 9999.4700    0.0000 C   0  0  1  0  0  0  0  0  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 21  4  1  1  0  0  0
 20  5  1  6  0  0  0
  1 11  2  0  0  0  0
 18 16  1  1  0  0  0
 13  2  2  0  0  0  0
 14  3  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000303

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
GYOZYWVXFNDGLU-XLPZGREQSA-N

> <FORMULA>
C10H15N2O8P

> <MOLECULAR_WEIGHT>
322.2085

> <EXACT_MASS>
322.056601978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.459022719953495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-1.242619620666666

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258488240760722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327578601680882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344046121354

> <JCHEM_POLAR_SURFACE_AREA>
145.63000000000002

> <JCHEM_REFRACTIVITY>
66.2849

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymidylate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01227

> <GENERIC_NAME>
5-Thymidylic acid

$$$$