Mrv1652309112101522D          

 17 18  0  0  0  0            999 V2000
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246860

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NCN(C2OC(CO)C(O)C2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)

> <INCHI_KEY>
LJIRBXZDQGQUOO-UHFFFAOYSA-N

> <FORMULA>
C8H14N4O5

> <MOLECULAR_WEIGHT>
246.223

> <EXACT_MASS>
246.096419567

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.824488013179224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro-1,3,5-triazin-2-one

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-2.8129659209999995

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.62642917249152

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.211967656915322

> <JCHEM_PKA_STRONGEST_BASIC>
6.411420653847648

> <JCHEM_POLAR_SURFACE_AREA>
140.64000000000001

> <JCHEM_REFRACTIVITY>
52.794599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydro-1,3,5-triazin-2-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0246860

> <GENERIC_NAME>
5,6-Dihydro-5-azacytidine

$$$$