7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

• ChemBase ID: 111149
• Molecular Formular: C17H20N4O6
• Molecular Mass: 376.3639
• Monoisotopic Mass: 376.13828438
• SMILES: Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c1n2
• Canonical SMILES: OCC(C(C(Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O
• InChI: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)
• InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: vitamin B2; riboflavin; 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• Synonyms: RIBOFLAVIN; 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione; Vitamin B2; Riboflavin; 核黄素

Database IDs

• CAS Number: 83-88-5
• EC Number: 201-507-1
• MDL Number: MFCD00005022
• Merck Index: 148200
• PubChem SID: 162097021
• PubChem CID: 1072

CALCULATED PROPERTIES

• Acid pKa: 6.9699397
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.9308543
• LogD (pH = 7.4): -1.4706613
• Log P: -0.91654027
• Molar Refractivity: 96.2684 cm^3
• Polarizability: 35.49111 Å^3
• Polar Surface Area: 155.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 是

Pharmacology Properties

• Mechanism of Action: Enzyme cofactor; Vitamin B2

Product Information

• Purity: 98%
• Biological Source: Widely distributed, but occurs naturally in free form only in the retina, in whey and in urine. Main forms occurring in tissues and cells are flavine mononucleotide and flavine-adenine dinucleotide
• Application(s): Vitamin B2

DETAILS

MP Biomedicals - 05217941

MP Biomedicals Rare Chemical collection