AC1L4MTC

[1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] acetate

Also Known As: KST-1B5667|EINECS 260-251-9|5-26-14-00059 (Beilstein Handbook Reference)|1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)propan-2-yl acetate|Theophylline, 7-(2-acetoxy-3-(4-benzyl-1-piperazinyl)propyl)-|1-Piperazineethanol, 4-benzyl-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, acetate (ester)|[1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] acetate|Theophylline, 7-[3-(4-benzyl-1-piperazinyl)-2-hydroxypropyl]-, acetate (ester)|1-(4-benzylpiperazin-1-yl)-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propan-2-yl acetate|2-(3-butoxypropyl)-9(or 10)-chlorobenzimidazo[2,1-b]benzo[lmn][3,8]phenanthroline-1,3,6(2H)-trione|7-[3-(4-Benzyl-1-piperazinyl)-2-acetoxypropyl]-1,2,3,6-tetrahydro-1,3-dimethyl-7H-purine-2,6-dione|Benzimidazo(2,1-b)benzo(lmn)(3,8)phenanthroline-1,3,6(2H)-trione, 2-(3-butoxypropyl)-9(or 10)-chloro-|Benzimidazo[2,1-b]benzo[lmn][3,8]phenanthroline-1,3,6(2H)-trione, 2-(3-butoxypropyl)-9(or 10)-chloro-

Molecular Formula	C23H30N6O4
Molecular Weight	454.23285 g/mol
LogP	0.8
Topological Polar Surface Area	91.2 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	7
Rotatable Bonds	8
Exact Mass	454.23285
Monoisotopic Mass	454.23285
Heavy Atoms	33
Complexity	722.0

Chemical Identifiers

CAS Number	56532-85-5
SMILES	CC(=O)OC(CN1CCN(CC1)CC2=CC=CC=C2)CN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChIKey	YCKLTJXYMIFEAV-UHFFFAOYSA-N