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

• ChemBase ID: 287483
• Molecular Formular: C17H20N4O6
• Molecular Mass: 376.3639
• Monoisotopic Mass: 376.13828438
• SMILES: Cc1c(C)cc2n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c3nc(=O)[nH]c(=O)c3nc2c1
• Canonical SMILES: OC[C@@H]([C@@H]([C@@H](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)/t11-,12+,14-/m1/s1
• InChIKey: AUNGANRZJHBGPY-MBNYWOFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: vitamin b 2
• Synonyms: Riboflavin

Database IDs

• CAS Number: 83-88-5
• MDL Number: MFCD00005022
• PubChem SID: 180673014
• PubChem CID: 6759

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

Product Information

• Purity: 98%