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

Systemtic Name: 1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-xanthine Formula: C21H29N6O4+ MolecularWeight: 429.49276

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C21H28N6O4/c1-14-5-4-6-16(11-14)31-13-15(28)12-27-17-18(24(2)21(30)25(3)19(17)29)23-20(27)26-9-7-22-8-10-26/h4-6,11,15,22,28H,7-10,12-13H2,1-3H3/p+1/t15-/m0/s1