8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C19H25N6O3+ MolecularWeight: 385.4402

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCO)CC4=CC=CC=C4

InChI

InChI=1S/C19H24N6O3/c1-22-16-15(17(27)21-19(22)28)25(13-14-5-3-2-4-6-14)18(20-16)24-9-7-23(8-10-24)11-12-26/h2-6,26H,7-13H2,1H3,(H,21,27,28)/p+1