Mrv0541 05061311272D          

 19 20  0  0  0  0            999 V2000
   -2.4358    2.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    2.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2945    2.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    1.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -0.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -2.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -1.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.0151    0.0000 O   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
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  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
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033178

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=NC(O)=C(OC2OCC(O)C(O)C2O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O6/c10-6-5(7(17)13-9(11)12-6)19-8-4(16)3(15)2(14)1-18-8/h2-4,8,14-16H,1H2,(H5,10,11,12,13,17)

> <INCHI_KEY>
VSPBJCAGAJBGKS-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O6

> <MOLECULAR_WEIGHT>
274.2307

> <EXACT_MASS>
274.0913342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.604052824589935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,4-diamino-6-hydroxypyrimidin-5-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.9852791646666665

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.959672539535301

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.17473567630894

> <JCHEM_PKA_STRONGEST_BASIC>
3.1643745160179932

> <JCHEM_POLAR_SURFACE_AREA>
177.2

> <JCHEM_REFRACTIVITY>
62.8398

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,4-diamino-6-hydroxypyrimidin-5-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Charine

> <CAS>
165171-52-8

$$$$