1,3-dimethyl-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(2S)-2-oxidanyl-2-phenyl-ethyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-2-phenyl-ethyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dimethyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-2-phenyl-ethyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-xanthine Formula: C19H25N6O3+ MolecularWeight: 385.4402

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CC(C4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)C[C@H](C4=CC=CC=C4)O

InChI

InChI=1S/C19H24N6O3/c1-22-16-15(17(27)23(2)19(22)28)25(12-14(26)13-6-4-3-5-7-13)18(21-16)24-10-8-20-9-11-24/h3-7,14,20,26H,8-12H2,1-2H3/p+1/t14-/m1/s1