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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OCC(CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC=C(C=C1)OC[C@H](CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C)O

InChI

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