8-(4-Bromo-2,3-dioxobutylthio)nicotinamide adenine dinucleotide
[CAS# 154591-46-5]

Identification

• Name: 8-(4-Bromo-2,3-dioxobutylthio)nicotinamide adenine dinucleotide
• Synonyms: [(2R,3S,4R)-5-[(7S)-4-Amino-6-(4-Bromo-2,3-Dioxo-Butyl)Sulfanyl-7H-Pyrrolo[5,4-E]Pyrimidin-7-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphono Hydrogen Phosphate; 1-[(3R,4S,5R)-5-Ethyl-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Pyridin-1-Ium-3-Carboxamide; [(2R,3S,4R)-5-[(7S)-4-Amino-6-[(4-Bromo-2,3-Dioxobutyl)Thio]-7H-Pyrrolo[5,4-E]Pyrimidin-7-Yl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl Phosphono Hydrogen Phosphate; 1-[(3R,4S,5R)-5-Ethyl-3,4-Dihydroxy-2-Tetrahydrofuranyl]-3-Pyridin-1-Iumcarboxamide; [(2R,3S,4R)-5-[(7S)-4-Amino-6-[(4-Bromo-2,3-Diketo-Butyl)Thio]-7H-Pyrrolo[5,4-E]Pyrimidin-7-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphono Hydrogen Phosphate; 1-[(3R,4S,5R)-5-Ethyl-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Pyridin-1-Ium-3-Carboxamide
• Molecular Formula: C₂₇H₃₆BrN₆O₁₆P₂S
• Molecular Weight: 874.52
• CAS Registry Number: 154591-46-5
• SMILES: [N+]1(=CC=CC(=C1)C(=O)N)C2O[C@@H]([C@@H](O)[C@H]2O)CC.[C@H]4(C3=NC=NC(=C3N=C4SCC(=O)C(=O)CBr)N)C5O[C@@H]([C@@H](O)[C@H]5O)CO[P](O[P](=O)(O)O)(=O)O
• InChI: 1S/C15H19BrN4O12P2S.C12H16N2O4/c16-1-5(21)6(22)3-35-15-8(9-10(20-15)14(17)19-4-18-9)13-12(24)11(23)7(31-13)2-30-34(28,29)32-33(25,26)27;1-2-8-9(15)10(16)12(18-8)14-5-3-4-7(6-14)11(13)17/h4,7-8,11-13,23-24H,1-3H2,(H,28,29)(H2,17,18,19)(H2,25,26,27);3-6,8-10,12,15-16H,2H2,1H3,(H-,13,17)/p+1/t7-,8+,11-,12-,13?;8-,9-,10-,12?/m11/s1
• InChIKey: XUUGVPBJGOABMI-BDYRSLACSA-O

Properties

• Boiling point: 860.3°C at 760 mmHg (Cal.)
• Flash point: 474.1°C (Cal.)