3-methyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 3-methyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-(3-phenoxypropyl)-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-yl-xanthine Formula: C19H25N6O3+ MolecularWeight: 385.4402

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCCOC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CCCOC4=CC=CC=C4

InChI

InChI=1S/C19H24N6O3/c1-23-16-15(17(26)22-19(23)27)25(18(21-16)24-11-8-20-9-12-24)10-5-13-28-14-6-3-2-4-7-14/h2-4,6-7,20H,5,8-13H2,1H3,(H,22,26,27)/p+1