Mrv1652304282021312D          

 21 22  0  0  0  0            999 V2000
10000.906010001.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.120010001.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6112 9999.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6591 9998.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.898210000.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1853 9999.6953    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.5096 9998.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5979 9998.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.470310000.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7747 9998.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9946 9999.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.662010000.0963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.407110000.8809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.582110000.8809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.327210000.0963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.084710000.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3702 9999.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3702 9998.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0847 9998.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.7992 9998.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7992 9999.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13  1  1  1  0  0  0
 14  2  1  1  0  0  0
 15  3  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 21  1  0  0  0  0
 12 17  1  6  0  0  0
 18  4  2  0  0  0  0
 20  7  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000318

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)C1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
MOBMOJGXNHLLIR-GBNDHIKLSA-N

> <FORMULA>
C9H13N2O9P

> <MOLECULAR_WEIGHT>
324.1813

> <EXACT_MASS>
324.035866536

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.315367273298467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.2237138943333337

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.253241023189858

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2291145458274322

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648940885134036

> <JCHEM_POLAR_SURFACE_AREA>
174.64999999999998

> <JCHEM_REFRACTIVITY>
63.3139

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudouridine 5'-phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01271

> <GENERIC_NAME>
Pseudouridine 5'-phosphate

$$$$