Theophylline, 7-(2-acetoxy-3-(4-phenethyl-1-piperazinyl)propyl)-

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

Also Known As: KST-1B5668|5-26-14-00059 (Beilstein Handbook Reference)|Theophylline, 7-(2-acetoxy-3-(4-phenethyl-1-piperazinyl)propyl)-|1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl acetate|1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-phenethyl-, acetate (ester)|7-[2-Acetoxy-3-(4-phenethyl-1-piperazinyl)propyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione|1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl acetate|[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl] acetate|1-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-3-(4-phenethylpiperazin-1-yl)propan-2-yl acetate|7-(2-ACETOXY-3-(4-PHENETHYL-(PIPERAZIN-1-YL))PROPYL)THEOPHYLLINE|[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-(4-phenethylpiperazin-1-yl)propan-2-yl] acetate|Theophylline, 7-[2-hydroxy-3-(4-phenethyl-1-piperazinyl)propyl]-, acetate (ester)

Molecular Formula	C24H32N6O4
Molecular Weight	468.2485 g/mol
LogP	1.2
Topological Polar Surface Area	91.2 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	7
Rotatable Bonds	9
Exact Mass	468.2485
Monoisotopic Mass	468.2485
Heavy Atoms	34
Complexity	737.0

Chemical Identifiers

CAS Number	56533-66-5
SMILES	CC(=O)OC(CN1CCN(CC1)CCC2=CC=CC=C2)CN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChIKey	GAAJEMZXRGGKTC-UHFFFAOYSA-N