2,5-Furandicarboxylate.mol
  Mrv0541 02231219412D          

 20 22  0  0  0  0            999 V2000
    1.1939    2.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.5345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6501    1.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3175    1.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.1996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3805    0.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -0.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -1.9199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -2.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -0.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -0.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -1.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4175

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=NC2=C(N=C(O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1

> <INCHI_KEY>
HCAJQHYUCKICQH-VPENINKCSA-N

> <FORMULA>
C10H13N5O5

> <MOLECULAR_WEIGHT>
283.2407

> <EXACT_MASS>
283.091668551

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.821757871975485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-8-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-1.4248954496666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.300390460848174

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.087770741834776

> <JCHEM_PKA_STRONGEST_BASIC>
1.58504759606017

> <JCHEM_POLAR_SURFACE_AREA>
155.21999999999997

> <JCHEM_REFRACTIVITY>
64.56459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2'-deoxyguanosine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4175

> <NAME>
8-Hydroxy-deoxyguanosine

> <CAS>
88847-89-6

> <SYNONYMS>
7,8-Dihydro-8-oxo-2'-deoxyguanosine; 7,8-Dihydro-8-oxodeoxyguanosine; 8-Hydroxy-2'-deoxyguanosine; 8-Hydroxy-2'deoxyguanosine; 8-Hydroxy-2-deoxyguanosine; 8-Hydroxydeoxy-guanosine; 8-Hydroxydeoxyguanine; 8-Hydroxydeoxyguanosine; 8-OHdG; 8-Oxo-7,8-dihydro-2'-deoxyguanosine; 8-Oxo-7,8-dihydrodeoxyguanosine; 8-Oxo-dG; 8-Oxodg; Oh8dG

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

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