2-[1-methyl-3-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-7-yl]ethanoic acid hydrate

Systemtic Name: 2-[1-methyl-3-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-7-yl]ethanoic acid hydrate Openeye Name: 2-(3-isobutyl-1-methyl-2,6-dioxo-purin-7-yl)acetic acid hydrate CAS Name: 2-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7-purinyl]acetic acid hydrate IUPAC Name: 2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetic acid hydrate Traditional Name: 2-(3-isobutyl-2,6-diketo-1-methyl-purin-7-yl)acetic acid hydrate Formula: C12H18N4O5 MolecularWeight: 298.29512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.O

Isomeric SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.O

InChI

InChI=1S/C12H16N4O4.H2O/c1-7(2)4-16-10-9(11(19)14(3)12(16)20)15(6-13-10)5-8(17)18;/h6-7H,4-5H2,1-3H3,(H,17,18);1H2