Mrv0541 02231218332D          

 17 18  0  0  1  0            999 V2000
   18.1059   -6.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9863   -6.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5410   -8.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1563   -8.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4384   -3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095   -5.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4384   -5.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7240   -4.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4384   -6.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7710   -6.9732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0259   -7.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8509   -7.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1528   -5.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1528   -4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3359   -8.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7240   -5.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4384   -4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
 11  3  1  1  0  0  0
  4 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  2  0  0  0  0
  9  7  1  6  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  6  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000497

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
ZPTBLXKRQACLCR-XVFCMESISA-N

> <FORMULA>
C9H14N2O6

> <MOLECULAR_WEIGHT>
246.2173

> <EXACT_MASS>
246.08518619

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.979371465591967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-2.773158873

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.679741618594914

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.585075095621693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802898593286598

> <JCHEM_POLAR_SURFACE_AREA>
119.33

> <JCHEM_REFRACTIVITY>
52.3418

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrouridine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000497

> <GENERIC_NAME>
5,6-Dihydrouridine

> <SYNONYMS>
5,6-Dihydrouridine; dihydro-1-b-D-ribofuranosyl-2,4(1H,3H)-Pyrimidinedione; dihydro-1-beta-delta-ribofuranosyl-2,4(1H,3H)-Pyrimidinedione; Dihydrouridine

$$$$