Mrv0541 02231219382D          

 19 21  0  0  1  0            999 V2000
   16.5016  -12.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5016  -13.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2161  -13.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9306  -13.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9306  -12.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2161  -12.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7152  -13.6738    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   19.2001  -13.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7152  -12.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2161  -11.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9702  -14.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4852  -15.1259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9702  -15.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7548  -15.5384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7548  -14.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4222  -16.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3359  -16.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7152  -16.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6602  -15.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 13 18  1  1  0  0  0
 12 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM035487

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1OC([C@@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7+,10?/m1/s1

> <INCHI_KEY>
UGQMRVRMYYASKQ-KBNQYOMWSA-N

> <FORMULA>
C10H12N4O5

> <MOLECULAR_WEIGHT>
268.2261

> <EXACT_MASS>
268.080769514

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.680920580771456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-1.9609272363333337

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.456472643759938

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.941792238826917

> <JCHEM_PKA_STRONGEST_BASIC>
2.735737342527512

> <JCHEM_POLAR_SURFACE_AREA>
129.20000000000002

> <JCHEM_REFRACTIVITY>
60.89840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Arabinosylhypoxanthine

> <CAS>
7013-16-3

$$$$