AC1L4MQO

7-[2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride

Also Known As: Theophylline, 7-(2-hydroxy-3-(4-naphthobenzyl-1-piperazinyl)propyl)-, dihydrochloride|1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(1-naphthobenzyl)-, dihydrochloride|7-{2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione dihydrochloride|Theophylline, 7-[2-hydroxy-3-[4-(1-naphthylmethyl)-1-piperazinyl]propyl]-, dihydrochloride|7-(2-Hydroxy-3-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/2)|7-[2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione dihydrochloride

Molecular Formula	C25H32Cl2N6O3
Molecular Weight	534.1913 g/mol
LogP	1.6092
Topological Polar Surface Area	85.2 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	6
Exact Mass	534.1913
Monoisotopic Mass	534.1913
Heavy Atoms	36
Complexity	744.0

Chemical Identifiers

CAS Number	22912-24-9
SMILES	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC=CC5=CC=CC=C54)O.Cl.Cl
InChIKey	CSCUUKIMEJJIQS-UHFFFAOYSA-N