Acpacnad

(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-4-[[3-(2-aminoethylamino)-3-oxopropoxy]-hydroxyphosphoryl]oxy-5-[6-[[3-(2-aminoethylamino)-3-oxopropyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate

Also Known As: Acpacnad|2'-(O)-(N-(2-Aminoethyl)carbamoylethyl)phosphono-N(6)-(N-(2-aminoethyl)carbamoylethyl)NAD|(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-4-[[3-(2-aminoethylamino)-3-oxopropoxy]-hydroxyphosphoryl]oxy-5-[6-[[3-(2-aminoethylamino)-3-oxopropyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate|Adenosine 5'-(trihydrogen diphosphate), N-(3-((2-aminoethyl)amino)-3-oxopropyl)-, 2'-(3-((2-aminoethyl)amino)-3-oxopropyl hydrogen phosphate), 5'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt

Molecular Formula	C31H48N11O19P3
Molecular Weight	971.2341 g/mol
LogP	-12.1
Topological Polar Surface Area	453.0 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	25
Rotatable Bonds	25
Exact Mass	971.2341
Monoisotopic Mass	971.2341
Heavy Atoms	64
Complexity	1720.0

Chemical Identifiers

CAS Number	95754-68-0
SMILES	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)NCCC(=O)NCCN)OP(=O)(O)OCCC(=O)NCCN)O)O)[O-])C(=O)N
InChIKey	GBXVAPUDNZDFFU-GNWATBQQSA-N