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

• ChemBase ID: 102721
• Molecular Formular: C17H20N4NaO9P
• Molecular Mass: 478.325631
• Monoisotopic Mass: 478.08655915
• SMILES: [Na+].Cc1cc2c(cc1C)n(CC(O)C(O)C(O)COP(=O)(O)[O-])c1nc(=O)[nH]c(=O)c1n2
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1)n(CC(C(C(COP(=O)(O)[O-])O)O)O)c1c(n2)cc(c(c1)C)C.[Na+]
• InChI: 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
• InChIKey: OHSHFZJLPYLRIP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 10-[5-(hydrogen phosphonatooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: potassium 10-[5-(hydrogen phosphonatooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-3H-benzo[g]pteridine-2,4-dione
• Synonyms: RIBOFLAVIN-5'-PHOSPHATE SODIUM SALT; RIBOFLAVIN-5'-PHOSPHATE MONOSODIUM SALT

Database IDs

• CAS Number: 130-40-5
• EC Number: 204-988-6
• PubChem SID: 162088170
• PubChem CID: 23666408

CALCULATED PROPERTIES

• Acid pKa: 1.5655322
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -3.4562092
• LogD (pH = 7.4): -4.8923903
• Log P: -1.1982645
• Molar Refractivity: 106.0196 cm^3
• Polarizability: 39.881233 Å^3
• Polar Surface Area: 204.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 04800735

Monosodium Salt
Photoinitiator of polymerization useful in either acid or alkaline buffer systems.

MP Biomedicals - 02102816

Sodium Salt
Photoinitiator of polymerization useful in either acid or alkaline buffer systems.