AC1L5WKO

N-[2-[nitroso-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl]-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)nitrous amide

Also Known As: 1-Octanamine,N-nitroso-N-octyl|8,8'-[ethane-1,2-diylbis(nitrosoimino)]bis(1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione)|Caffeine,8,8'-(ethylenedinitrosimino)di- (7CI,8CI)|N-[2-[nitroso-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]eth|N-[2-[nitroso-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl]-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)nitrous amide|N,N'-Ethane-1,2-diylbis[N-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)nitrous amide]

Molecular Formula	C18H22N12O6
Molecular Weight	502.17853 g/mol
LogP	-0.8
Topological Polar Surface Area	182.0 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	12
Rotatable Bonds	5
Exact Mass	502.17853
Monoisotopic Mass	502.17853
Heavy Atoms	36
Complexity	906.0

Chemical Identifiers

CAS Number	717-61-3
SMILES	CN1C2=C(N=C1N(CCN(C3=NC4=C(N3C)C(=O)N(C(=O)N4C)C)N=O)N=O)N(C(=O)N(C2=O)C)C
InChIKey	NRJORFWPGOBMIG-UHFFFAOYSA-N