Mrv0541 02241220572D          

 32 33  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.1024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180    0.6121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    1.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    0.1996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8615   -0.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5759    1.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904    0.1996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2904   -0.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193    0.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483   -0.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    1.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483    2.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628    1.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -3.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB010176

> <DATABASE_NAME>
foodb

> <SMILES>
[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/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);/q;+1/p-1/t11-,12+,14-;/m1./s1

> <INCHI_KEY>
OHSHFZJLPYLRIP-LQDWTQKMSA-M

> <FORMULA>
C17H20N4NaO9P

> <MOLECULAR_WEIGHT>
478.3256

> <EXACT_MASS>
478.086559445

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58880196025392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.0401062913333337

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.386549723024499

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5655322373257148

> <JCHEM_PKA_STRONGEST_BASIC>
0.6840941658354175

> <JCHEM_POLAR_SURFACE_AREA>
204.41

> <JCHEM_REFRACTIVITY>
106.01959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010176

> <GENERIC_NAME>
Riboflavin 5'-phosphate, sodium

$$$$