3-methyl-1-(3-methylbutyl)-7-(4-phosphonatobutyl)purine-2,6-dione

Systemtic Name: 3-methyl-1-(3-methylbutyl)-7-(4-phosphonatobutyl)purine-2,6-dione Openeye Name: 1-isopentyl-3-methyl-7-(4-phosphonatobutyl)purine-2,6-dione CAS Name: 3-methyl-1-(3-methylbutyl)-7-(4-phosphonatobutyl)purine-2,6-dione IUPAC Name: 3-methyl-1-(3-methylbutyl)-7-(4-phosphonatobutyl)purine-2,6-dione Traditional Name: 1-isoamyl-3-methyl-7-(4-phosphonatobutyl)xanthine Formula: C15H23N4O5P-2 MolecularWeight: 370.340681

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=O)C2=C(N=CN2CCCCP(=O)([O-])[O-])N(C1=O)C

Isomeric SMILES

CC(C)CCN1C(=O)C2=C(N=CN2CCCCP(=O)([O-])[O-])N(C1=O)C

InChI

InChI=1S/C15H25N4O5P/c1-11(2)6-8-19-14(20)12-13(17(3)15(19)21)16-10-18(12)7-4-5-9-25(22,23)24/h10-11H,4-9H2,1-3H3,(H2,22,23,24)/p-2