Mrv0541 02241201482D          

 20 22  0  0  1  0            999 V2000
    7.3786  -10.0062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0460   -9.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335  -10.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7134  -10.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4585  -10.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5518   -9.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0443   -8.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9758   -9.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3665   -8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296  -10.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203   -8.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611  -10.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7905   -8.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939   -9.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -8.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7134  -11.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460  -12.0604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335  -12.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585  -12.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786  -11.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
  1 14  1  1  0  0  0
 15 14  1  0  0  0  0
  5 16  1  6  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 16 17  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000911

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
HWDMHJDYMFRXOX-XVFCMESISA-N

> <FORMULA>
C9H11N2O8P

> <MOLECULAR_WEIGHT>
306.166

> <EXACT_MASS>
306.02530185

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.699985437895975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.6422703816666666

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.701346058916792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7621871169083843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813280853111124

> <JCHEM_POLAR_SURFACE_AREA>
134.63000000000002

> <JCHEM_REFRACTIVITY>
59.6595

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',3'-cyclic ump

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20062

> <GENERIC_NAME>
2',3'-Cyclic UMP

$$$$