[(2R,3R,5R)-5-[6-methyl-7-(methylsulfanyl)-2,5-dioxo-1H,2H,5H,6H-pyrido[3,4-b]pyrazin-1-yl]-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate

• ChemBase ID: 173516
• Molecular Formular: C30H29N3O7S
• Molecular Mass: 575.63216
• Monoisotopic Mass: 575.17262128
• SMILES: [C@H]1(C[C@@H](O[C@@H]1COC(=O)c1ccc(cc1)C)n1c2c(ncc1=O)c(=O)n(c(c2)SC)C)OC(=O)c1ccc(cc1)C
• Canonical SMILES: CSc1cc2n([C@H]3C[C@H]([C@H](O3)COC(=O)c3ccc(cc3)C)OC(=O)c3ccc(cc3)C)c(=O)cnc2c(=O)n1C
• InChI: InChI=1S/C30H29N3O7S/c1-17-5-9-19(10-6-17)29(36)38-16-23-22(40-30(37)20-11-7-18(2)8-12-20)14-25(39-23)33-21-13-26(41-4)32(3)28(35)27(21)31-15-24(33)34/h5-13,15,22-23,25H,14,16H2,1-4H3/t22-,23-,25-/m1/s1
• InChIKey: MKWXKHYNEJAHII-VDKIKQQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,5R)-5-[6-methyl-7-(methylsulfanyl)-2,5-dioxo-1H,2H,5H,6H-pyrido[3,4-b]pyrazin-1-yl]-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• IUPAC Traditional name: [(2R,3R,5R)-5-[6-methyl-7-(methylsulfanyl)-2,5-dioxopyrido[3,4-b]pyrazin-1-yl]-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• Synonyms: 3-Methyl-8-(2'-deoxy-3',5'-di-O-toluoyl-β-D-ribofuranosyl)isoxanthopterin

Database IDs

• PubChem SID: 164229426
• PubChem CID: 46782212

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.4852867
• LogD (pH = 7.4): 5.4852867
• Log P: 5.4852867
• Molar Refractivity: 164.3203 cm^3
• Polarizability: 58.693027 Å^3
• Polar Surface Area: 114.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Tan Solid

DETAILS

Toronto Research Chemicals - M296195

A highly fluorescent guanosine analogue.