3-[(methanesulfonylsulfanyl)methyl]-7,8,10-trimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

• ChemBase ID: 172845
• Molecular Formular: C15H16N4O4S2
• Molecular Mass: 380.44194
• Monoisotopic Mass: 380.06129701
• SMILES: n1(c(=O)nc2c(c1=O)nc1c(n2C)cc(c(c1)C)C)CSS(=O)(=O)C
• Canonical SMILES: Cc1cc2c(cc1C)nc1c(n2C)nc(=O)n(c1=O)CSS(=O)(=O)C
• InChI: InChI=1S/C15H16N4O4S2/c1-8-5-10-11(6-9(8)2)18(3)13-12(16-10)14(20)19(15(21)17-13)7-24-25(4,22)23/h5-6H,7H2,1-4H3
• InChIKey: NAWJRCAJQCDQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methanesulfonylsulfanyl)methyl]-7,8,10-trimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: 3-[(methanesulfonylsulfanyl)methyl]-7,8,10-trimethylbenzo[g]pteridine-2,4-dione
• Synonyms: N3-Methanethiosulfonylmethyl Lumiflavine; Methanesulfonothioic Acid (4,10-Dihydro-7,8,10-trimethyl-2,4-dioxobenzo[g]pteridin-3(2H)-yl)methyl Ester; N3-Methanethiosulfonylmethyl Lumiflavin

Database IDs

• PubChem SID: 164228755
• PubChem CID: 71750043

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5342915
• LogD (pH = 7.4): 1.5342915
• Log P: 1.5342915
• Molar Refractivity: 97.4697 cm^3
• Polarizability: 36.567272 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M259960

N3-Methanethiosulfonylmethyl derivative of the Lumiflaviin (L473900), a toxic photolysis product of vitamin B2.