Mrv0541 02241219172D          

 26 26  0  0  0  0            999 V2000
   -0.3300   -2.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    0.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -1.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -0.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    2.2286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    1.8982    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.8254    2.8892    0.0000 Na  0  3  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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  2  25   1  26   1
M  END
> <DATABASE_ID>
FDB001167

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].[Na+].NC1=NC2=C(N=CN2C2OC(COP(O)(O)=O)C(O)C2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1

> <INCHI_KEY>
PVBRXXAAPNGWGE-UHFFFAOYSA-N

> <FORMULA>
C10H14N5Na2O8P

> <MOLECULAR_WEIGHT>
409.2002

> <EXACT_MASS>
409.037538311

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.683073286273984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-2.9361745949500904

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250478402365642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.054667227693082

> <JCHEM_PKA_STRONGEST_BASIC>
1.72641092880937

> <JCHEM_POLAR_SURFACE_AREA>
201.74999999999997

> <JCHEM_REFRACTIVITY>
75.494

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium 5'-guanylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001167

> <GENERIC_NAME>
Disodium guanylate

$$$$