3-methyl-7-(4-phosphonatobutyl)-7-propyl-purin-7-ium-2,6-dione

Systemtic Name: 3-methyl-7-(4-phosphonatobutyl)-7-propyl-purin-7-ium-2,6-dione Openeye Name: 3-methyl-7-(4-phosphonatobutyl)-7-propyl-purin-7-ium-2,6-dione CAS Name: 3-methyl-7-(4-phosphonatobutyl)-7-propylpurin-7-ium-2,6-dione IUPAC Name: 3-methyl-7-(4-phosphonatobutyl)-7-propylpurin-7-ium-2,6-dione Traditional Name: 3-methyl-7-(4-phosphonatobutyl)-7-propyl-purin-7-ium-2,6-quinone Formula: C13H20N4O5P- MolecularWeight: 343.295461

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(C=NC2=C1C(=O)NC(=O)N2C)CCCCP(=O)([O-])[O-]

Isomeric SMILES

CCC[N+]1(C=NC2=C1C(=O)NC(=O)N2C)CCCCP(=O)([O-])[O-]

InChI

InChI=1S/C13H21N4O5P/c1-3-6-17(7-4-5-8-23(20,21)22)9-14-11-10(17)12(18)15-13(19)16(11)2/h9H,3-8H2,1-2H3,(H2-,15,18,19,20,21,22)/p-1