2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD

(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-4-[[3-(2-aminoethylamino)-3-oxopropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-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: Aecep-NAD|2'-O-(N-(2-Aminoethyl)carbamoylethyl)phosphono-NAD|Adenosine 5'-(trihydrogen diphosphate), 3-(2-(4-azido-3-(iodo-125I)phenyl)ethyl)-8-(4-(4-fluorophenyl)-4-oxobutyl)-1-phenyl-, (6R-(3(1S*,2R*),6alpha,7beta(R*)))-|(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-4-[[3-(2-aminoethylamino)-3-oxopropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate

Molecular Formula	C26H38N9O18P3
Molecular Weight	857.1548 g/mol
LogP	-9.4
Topological Polar Surface Area	412.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	23
Rotatable Bonds	19
Exact Mass	857.1548
Monoisotopic Mass	857.1548
Heavy Atoms	56
Complexity	1510.0

Chemical Identifiers

CAS Number	95754-66-8
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)N)OP(=O)(O)OCCC(=O)NCCN)O)O)[O-])C(=O)N
InChIKey	YQVZUYBHAGANLS-RZIBPTNISA-N