3-methyl-7-[(2R)-2-oxidanyl-3-prop-2-enoxy-propyl]-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2R)-2-oxidanyl-3-prop-2-enoxy-propyl]-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-3-methyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C23H31N6O4+ MolecularWeight: 455.53004

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H30N6O4/c1-3-13-33-16-18(30)15-29-19-20(26(2)23(32)25-21(19)31)24-22(29)28-11-9-27(10-12-28)14-17-7-5-4-6-8-17/h3-8,18,30H,1,9-16H2,2H3,(H,25,31,32)/p+1/t18-/m1/s1