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

Systemtic Name: 3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-8-[(4-methylpiperazin-4-ium-1-yl)amino]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-[(4-methylpiperazin-4-ium-1-yl)amino]purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-[(4-methyl-1-piperazin-4-iumyl)amino]purine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-[(4-methylpiperazin-4-ium-1-yl)amino]purine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-[(4-methylpiperazin-4-ium-1-yl)amino]xanthine Formula: C21H30N7O4+ MolecularWeight: 444.5074

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NN4CC[NH+](CC4)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NN4CC[NH+](CC4)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C21H29N7O4/c1-14-5-4-6-16(11-14)32-13-15(29)12-28-17-18(26(3)21(31)23-19(17)30)22-20(28)24-27-9-7-25(2)8-10-27/h4-6,11,15,29H,7-10,12-13H2,1-3H3,(H,22,24)(H,23,30,31)/p+1/t15-/m0/s1