8-Bdb-tnad

[(2R,3S,4R)-5-[(7S)-4-amino-6-(4-bromo-2,3-dioxobutyl)sulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;1-[(3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide

Also Known As: 8-Bdb-tnad|8-(4-Bromo-2,3-dioxobutylthio)NAD|KST-1A2350|8-(4-Bromo-2,3-dioxobutylthio)nicotinamide adenine dinucleotide|[(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|Adenosine5'-(trihydrogen diphosphate), 8-[(4-bromo-2,3-dioxobutyl)thio]-, P'®5'-ester with3-(aminocarbonyl)-1-b-D-ribofuranosylpyridinium, inner salt (9CI)|[(2R,3S,4R)-5-[(7S)-4-amino-6-(4-bromo-2,3-dioxobutyl)sulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate; 1-[(3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide|[(2R,3S,4R)-5-[(7S)-4-amino-6-(4-bromo-2,3-dioxobutyl)sulfanyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;1-[(3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide|Adenosine 5'-(trihydrogen diphosphate), 8-((4-bromo-2,3-dioxobutyl)thio)-, P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt|Pyridinium, 3,3'-(2-methoxyterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate

Molecular Formula	C27H36BrN6O16P2S+
Molecular Weight	873.0567 g/mol
LogP	-1.73
Topological Polar Surface Area	383.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	21
Rotatable Bonds	14
Exact Mass	873.0567
Monoisotopic Mass	873.0567
Heavy Atoms	53
Complexity	1270.0

Chemical Identifiers

CAS Number	19060-75-4
SMILES	CC[C@@H]1[C@H]([C@H](C(O1)[N+]2=CC=CC(=C2)C(=O)N)O)O.C1=NC2=C(C(=N1)N)N=C([C@@H]2C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)SCC(=O)C(=O)CBr
InChIKey	XUUGVPBJGOABMI-BDYRSLACSA-O