[(5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl)oxy]phosphonic acid

• ChemBase ID: 103259
• Molecular Formular: C17H21N4O9P
• Molecular Mass: 456.343801
• Monoisotopic Mass: 456.1046149
• SMILES: 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
• InChI: InChI=1S/C17H21N4O9P/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)
• InChIKey: FVTCRASFADXXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl)oxy]phosphonic acid
• IUPAC Traditional name: riboflavin monophosphate
• Synonyms: Riboflavin 5'-monophosphate sodium salt dihydrate; Riboflavin 5'-phosphate sodium salt dihydrate; FLAVIN MONONUCLEOTIDE

Database IDs

• CAS Number: 130-40-5
• EC Number: 204-988-6
• PubChem SID: 162103001
• PubChem CID: 710

CALCULATED PROPERTIES

• Acid pKa: 1.5655322
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -3.4562092
• LogD (pH = 7.4): -4.8923903
• Log P: -1.1982645
• Molar Refractivity: 107.1413 cm^3
• Polarizability: 39.99848 Å^3
• Polar Surface Area: 201.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 78-80%
• Grade: PRACTICAL

DETAILS

MP Biomedicals - 02151128

Monosodium Salt
Dihydrate
Practical Grade
Purity: 78-80%
Riboflavin Content: 2-3% Our assays of some dealers' product shows our material to be better than the commercial grade most others offer.