Mrv1652309191919292D          

 21 22  0  0  0  0            999 V2000
   13.2753  -10.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8988   -9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6788   -9.8331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9246  -10.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3805  -11.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7508  -10.6322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2240  -11.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0130   -9.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3525   -9.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8006   -9.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4098  -10.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2270  -10.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1972   -9.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3800   -9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7708   -8.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833   -8.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6457  -12.0252    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9018  -12.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4257  -11.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8661  -12.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1656   -8.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  5 17  1  0  0  0  0
  1  2  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  1  0  0  0
 17 19  2  0  0  0  0
  3  4  1  0  0  0  0
 17 20  1  0  0  0  0
  4  5  1  6  0  0  0
 14 21  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000930

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O

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

> <INCHI_KEY>
FOGRQMPFHUHIGU-XVFCMESISA-N

> <FORMULA>
C9H13N2O9P

> <MOLECULAR_WEIGHT>
324.1813

> <EXACT_MASS>
324.035866536

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.55651888785477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.1713073686666666

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.894408374166111

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8747321923263796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813008545882633

> <JCHEM_POLAR_SURFACE_AREA>
169.35

> <JCHEM_REFRACTIVITY>
63.7602

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium salt 3'-uridylic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20081

> <GENERIC_NAME>
3'-UMP

$$$$