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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C22H31N6O3+ MolecularWeight: 427.51994

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CCO)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CCO)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H30N6O3/c1-24-19-18(20(30)25(2)22(24)31)28(10-6-9-17-7-4-3-5-8-17)21(23-19)27-13-11-26(12-14-27)15-16-29/h3-5,7-8,29H,6,9-16H2,1-2H3/p+1