Mrv1572004221603002D          

 21 22  0  0  1  0            999 V2000
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    3.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    3.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    1.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
 10  1  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
  7 12  1  1  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  6  0  0  0
 16  8  1  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
  3 18  1  6  0  0  0
  5 19  1  1  0  0  0
  6 20  1  1  0  0  0
  7 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016237

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2N=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-4-1-10-12(8(16)11-4)7-6(15)5(14)3(2-13)17-7/h1,3,5-7,13-15H,2H2,(H2,9,11,16)/t3-,5-,6-,7-/m1/s1

> <INCHI_KEY>
OZQDLJNDRVBCST-SHUUEZRQSA-N

> <FORMULA>
C8H12N4O5

> <MOLECULAR_WEIGHT>
244.207

> <EXACT_MASS>
244.080769502

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.83220873857825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(3-hydroxy-5-imino-2,5-dihydro-1,2,4-triazin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-1.9455432313333334

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.533602600732653

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.328156889941098

> <JCHEM_PKA_STRONGEST_BASIC>
0.9813657805904588

> <JCHEM_POLAR_SURFACE_AREA>
141.96

> <JCHEM_REFRACTIVITY>
63.611900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-(3-hydroxy-5-imino-1,2,4-triazin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Azacytidine

> <CAS>
3131-60-0

$$$$