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Showing NP-Card for Riboflavin 5'-phosphate, sodium (NP0338427)

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Record Information
Version2.0
Created at2024-09-11 15:25:15 UTC
Updated at2024-09-11 15:25:16 UTC
NP-MRD IDNP0338427
Secondary Accession NumbersNone
Natural Product Identification
Common NameRiboflavin 5'-phosphate, sodium
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338427 (Riboflavin 5'-phosphate, sodium)


  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
Download

3D MOL for NP0338427 (Riboflavin 5'-phosphate, sodium)

Download
3D SDF for NP0338427 (Riboflavin 5'-phosphate, sodium)

  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>
NP0338427

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

Download
3D-SDF for NP0338427 (Riboflavin 5'-phosphate, sodium)
Download
PDB for NP0338427 (Riboflavin 5'-phosphate, sodium)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       4.304  -0.191   0.000  0.00  0.00           O-1
HETATM    3  P   UNK     0       5.074   1.143   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       3.740   1.913   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.844   2.476   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.407   0.373   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.741   1.143   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.075   0.373   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.075  -1.167   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.408   1.143   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.408   2.683   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.742   0.373   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.742  -1.167   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.076   1.143   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.409   0.373   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.409  -1.167   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.076  -1.937   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.076  -3.477   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.409  -4.247   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.743  -3.477   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.743  -1.937   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      17.077  -1.167   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      17.077   0.373   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.743   1.143   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      15.743   2.683   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.077   3.453   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.077   4.993   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      18.411   2.683   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      18.411   1.143   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.744   0.373   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.409  -5.787   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.742  -4.247   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
CONECT   31   19                                                            
CONECT   32   18                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

Download
3D PDB for NP0338427 (Riboflavin 5'-phosphate, sodium)
Download
SMILES for NP0338427 (Riboflavin 5'-phosphate, sodium)
[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
Download
INCHI for NP0338427 (Riboflavin 5'-phosphate, sodium)
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
Download
View in JSmol
Synonyms
ValueSource
Riboflavin 5'-phosphoric acid, sodiumGenerator
Chemical FormulaC17H20N4NaO9P
Average Mass478.3256 Da
Monoisotopic Mass478.08656 Da
IUPAC Namesodium 10-[(2R,3R,4S)-5-(hydrogen phosphonatooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
Traditional Namesodium 10-[(2R,3R,4S)-5-(hydrogen phosphonatooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-3H-benzo[g]pteridine-2,4-dione
CAS Registry NumberNot Available
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 KeyOHSHFZJLPYLRIP-LQDWTQKMSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.
KingdomOrganic compounds  
Super ClassNucleosides, nucleotides, and analogues  
ClassFlavin nucleotides  
Sub ClassNot Available
Direct ParentFlavin nucleotides  
Alternative Parents
Substituents
  • Flavin nucleotide
    • 

  • Flavin
    • 

  • Isoalloxazine
    • 

  • Diazanaphthalene
    • 

  • Quinoxaline
    • 

  • Pteridine
    • 

  • Pyrimidone
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Pyrazine
    • 

  • Pyrimidine
    • 

  • Benzenoid
    • 

  • Alkyl phosphate
    • 

  • Vinylogous amide
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Lactam
    • 

  • Azacycle
    • 

  • Polyol
    • 

  • Organic alkali metal salt
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic sodium salt
    • 

  • Organic oxygen compound
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.54ALOGPS
logP-1ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.57ChemAxon
pKa (Strongest Basic)0.68ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area204.41 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.02 m³·mol⁻¹ChemAxon
Polarizability41.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010176  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8537  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available