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

Systemtic Name: 3-methyl-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]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C18H23N6O3+ MolecularWeight: 371.41362

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC(C4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)C[C@H](C4=CC=CC=C4)O

InChI

InChI=1S/C18H22N6O3/c1-22-15-14(16(26)21-18(22)27)24(11-13(25)12-5-3-2-4-6-12)17(20-15)23-9-7-19-8-10-23/h2-6,13,19,25H,7-11H2,1H3,(H,21,26,27)/p+1/t13-/m1/s1