1-(3,3-dimethyl-2-oxidanylidene-butyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-butyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Openeye Name: 1-(3,3-dimethyl-2-oxo-butyl)-7-isopropyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione CAS Name: 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethyl-1-pyrazolyl)purine-2,6-dione IUPAC Name: 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Traditional Name: 7-isopropyl-1-(2-keto-3,3-dimethyl-butyl)-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)xanthine Formula: C21H30N6O3 MolecularWeight: 414.5013

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(N=C1C)C2=NC3=C(N2C(C)C)C(=O)N(C(=O)N3C)CC(=O)C(C)(C)C)C

Isomeric SMILES

CC1=C(N(N=C1C)C2=NC3=C(N2C(C)C)C(=O)N(C(=O)N3C)CC(=O)C(C)(C)C)C

InChI

InChI=1S/C21H30N6O3/c1-11(2)26-16-17(22-19(26)27-14(5)12(3)13(4)23-27)24(9)20(30)25(18(16)29)10-15(28)21(6,7)8/h11H,10H2,1-9H3