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

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2R)-2-oxidanyl-3-prop-2-enoxy-propyl]purine-2,6-dione Openeye Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C17H27N6O4+ MolecularWeight: 379.43408

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(COCC=C)O)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2C[C@H](COCC=C)O)C(=O)NC(=O)N3C

InChI

InChI=1S/C17H26N6O4/c1-4-9-27-11-12(24)10-23-13-14(21(3)17(26)19-15(13)25)18-16(23)22-7-5-20(2)6-8-22/h4,12,24H,1,5-11H2,2-3H3,(H,19,25,26)/p+1/t12-/m1/s1