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

Systemtic Name: 3-methyl-7-[(2R)-2-oxidanyl-3-prop-2-enoxy-propyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C16H25N6O4+ MolecularWeight: 365.4075

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC(COCC=C)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)C[C@H](COCC=C)O

InChI

InChI=1S/C16H24N6O4/c1-3-8-26-10-11(23)9-22-12-13(20(2)16(25)19-14(12)24)18-15(22)21-6-4-17-5-7-21/h3,11,17,23H,1,4-10H2,2H3,(H,19,24,25)/p+1/t11-/m1/s1