Mrv0541 02231219202D          

 21 23  0  0  1  0            999 V2000
   18.6063   -9.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6063  -10.8799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2603  -11.5718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7136  -10.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1668  -11.5718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8278  -10.8799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8213  -10.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0062  -10.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1592  -12.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3909   -8.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3909   -9.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1055   -8.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1055  -10.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8200   -8.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8200   -9.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214   -9.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6063   -8.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5344  -10.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1055   -7.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2527  -12.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2454   -9.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  5  9  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16  1  1  0  0  0  0
 11  1  1  0  0  0  0
 17 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
  3 20  1  6  0  0  0
 21 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022815

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC2=C(NC(=O)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1

> <INCHI_KEY>
FPGSEBKFEJEOSA-UMMCILCDSA-N

> <FORMULA>
C10H13N5O6

> <MOLECULAR_WEIGHT>
299.2401

> <EXACT_MASS>
299.086583173

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.941707005370013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-1H-purine-6,8-dione

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-3.0343158973333333

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.142282196696325

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.527245216378518

> <JCHEM_PKA_STRONGEST_BASIC>
3.5425690521266078

> <JCHEM_POLAR_SURFACE_AREA>
169.73999999999998

> <JCHEM_REFRACTIVITY>
74.40409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022815

> <GENERIC_NAME>
8-Hydroxyguanosine

$$$$