
  Mrv0541 02231218232D          

 24 25  0  0  1  0            999 V2000
   11.4878  -11.8161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -9.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1427   -9.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881  -11.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9727  -11.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1195   -8.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5472   -8.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0028  -12.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8203  -11.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6906   -5.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2616   -9.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1552  -12.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6906   -8.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4051   -7.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580   -9.7828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1031  -10.5675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6906   -9.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2781  -10.5675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7932  -11.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762   -8.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4051   -8.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762   -7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6906   -6.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2616   -8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  6  0  0  0
 16  4  1  6  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 17 13  1  1  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000090

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
KYOBSHFOBAOFBF-XVFCMESISA-N

> <FORMULA>
C10H13N2O11P

> <MOLECULAR_WEIGHT>
368.1908

> <EXACT_MASS>
368.02569578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.700428100325457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-2.911181674

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8807694070808423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.21301296157929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645573647317757

> <JCHEM_POLAR_SURFACE_AREA>
203.16

> <JCHEM_REFRACTIVITY>
70.7438

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carboxy-5'-uridylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
