Mrv1652312081619112D          

 34 33  0  0  1  0            999 V2000
   -3.9296    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    0.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4898    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -0.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    1.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.9023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.3148    0.0000 Na  0  3  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
 20 31  1  1  0  0  0
M  CHG  2  28  -1  34   1
M  END
> <DATABASE_ID>
DBSALT000877

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Na+].CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)([O-])=O)C3=NC(=O)NC(=O)C3=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O9P.Na.2H2O/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;2*1H2/q;+1;;/p-1/t11-,12+,14-;;;/m0.../s1

> <INCHI_KEY>
LQVGUKOCMOKKJU-QPVGXXQTSA-M

> <FORMULA>
C17H24N4NaO11P

> <MOLECULAR_WEIGHT>
514.36

> <EXACT_MASS>
514.10768889

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.920353341783766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 10-[(2S,3S,4R)-5-(hydrogen phosphonooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione dihydrate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.1982695864439221

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.861675733724541

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5655182967648598

> <JCHEM_PKA_STRONGEST_BASIC>
0.6840890957688275

> <JCHEM_POLAR_SURFACE_AREA>
204.40999999999997

> <JCHEM_REFRACTIVITY>
106.01959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 10-[(2S,3S,4R)-5-(hydrogen phosphonooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-3H-benzo[g]pteridine-2,4-dione dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000877

> <NAME>
Riboflavin-5'-phosphate sodium salt dihydrate

> <DRUG_DRUGBANK_ID>
DB03247

> <DRUG_NAME>
Flavin mononucleotide

> <CAS_NUMBER>
6184-17-4

> <UNII>
20RD1DZH99

$$$$