AC1L4MSU

[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate

Also Known As: KST-1B5672|5-26-14-00060 (Beilstein Handbook Reference)|7-(2-Benzoyloxy-3-(4-(m-chlorobenzyl)-1-piperazinyl)propyl)theophylline|Theophylline, 7-(2-benzoyloxy-3-(4-(m-chlorobenzyl)-1-piperazinyl)propyl)-|[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate|1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, benzoate (ester)|1-[4-(3-chlorobenzyl)piperazin-1-yl]-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)propan-2-yl benzoate|1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xa|1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthiny lmethyl)-, benzoate (ester)|Theophylline, 7-[3-[4-(m-chlorobenzyl)-1-piperazinyl]-2-hydroxypropyl]-, benzoate (ester)|1-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propan-2-yl benzoate|1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)propan-2-yl benzoate|1H-Purine-2,6-dione,7-[2-(benzoyloxy)-3-[4-[(3-chlorophenyl)methyl]-1-piperazinyl]propyl]-3,7-dihydro-1,3-dimethyl-|3-[4-(m-Chlorobenzyl)-1-piperazinyl]-1-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propan-2-ol benzoate

Molecular Formula	C28H31ClN6O4
Molecular Weight	550.20953 g/mol
LogP	3.1
Topological Polar Surface Area	91.2 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	7
Rotatable Bonds	9
Exact Mass	550.20953
Monoisotopic Mass	550.20953
Heavy Atoms	39
Complexity	880.0

Chemical Identifiers

CAS Number	56541-70-9
SMILES	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC(=CC=C4)Cl)OC(=O)C5=CC=CC=C5
InChIKey	GXIDBXDJKNRNOI-UHFFFAOYSA-N