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

Systemtic Name: 1,3-dimethyl-7-[(2S)-3-(2-methylphenoxy)-2-oxidanyl-propyl]-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C22H31N6O4+ MolecularWeight: 443.51934

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC=CC=C1OC[C@H](CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C22H30N6O4/c1-15-7-5-6-8-17(15)32-14-16(29)13-28-18-19(25(3)22(31)26(4)20(18)30)23-21(28)27-11-9-24(2)10-12-27/h5-8,16,29H,9-14H2,1-4H3/p+1/t16-/m0/s1