Mrv0541 02231218332D          

 19 21  0  0  1  0            999 V2000
   11.8229   -8.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8229   -9.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6076   -9.6325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0925   -8.9650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6076   -8.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555   -8.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9175   -8.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8625  -10.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555   -9.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555   -7.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709   -6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8859   -7.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709   -8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3300   -9.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655   -7.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299   -8.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -9.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353   -9.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806   -7.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  6  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  2  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000481

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1N=CC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)/t5-,6-,7-,10-/m1/s1

> <INCHI_KEY>
KFQUAMTWOJHPEJ-DAGMQNCNSA-N

> <FORMULA>
C10H12N4O5

> <MOLECULAR_WEIGHT>
268.2261

> <EXACT_MASS>
268.080769514

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.347949928104413

> <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]-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.024123547

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.423756016437885

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3612591943656644

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5189939356264377

> <JCHEM_POLAR_SURFACE_AREA>
129.20000000000002

> <JCHEM_REFRACTIVITY>
72.32229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrazolo[3,4-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000481

> <GENERIC_NAME>
Allopurinol riboside

> <SYNONYMS>
4-Hydroxy[3,4-d]pyrazolopyrimidine riboside; Allopurinol ribonucleoside; Allopurinol riboside; Allopurinol-1-ribonucleoside

$$$$