
  Mrv0541 02231218172D          

 16 17  0  0  1  0            999 V2000
   -0.2643   -0.0240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5252    0.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3285   -0.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9291   -0.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -1.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000002

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
MXHRCPNRJAMMIM-SHYZEUOFSA-N

> <FORMULA>
C9H12N2O5

> <MOLECULAR_WEIGHT>
228.202

> <EXACT_MASS>
228.074621504

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.057478159506356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.514604078666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907903439872065

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.705729612726527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835884997945

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
51.05490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyuridine

> <JCHEM_VEBER_RULE>
0

$$$$
