1-(1,1,2,2,3,3-hexadeuterio-5-oxidanylidene-hexyl)-3-methyl-7-propyl-purine-2,6-dione

Systemtic Name: 1-(1,1,2,2,3,3-hexadeuterio-5-oxidanylidene-hexyl)-3-methyl-7-propyl-purine-2,6-dione Openeye Name: 1-(1,1,2,2,3,3-hexadeuterio-5-oxo-hexyl)-3-methyl-7-propyl-purine-2,6-dione CAS Name: 1-(1,1,2,2,3,3-hexadeuterio-5-oxohexyl)-3-methyl-7-propylpurine-2,6-dione IUPAC Name: 1-(1,1,2,2,3,3-hexadeuterio-5-oxohexyl)-3-methyl-7-propylpurine-2,6-dione Traditional Name: 1-(1,1,2,2,3,3-hexadeuterio-5-keto-hexyl)-3-methyl-7-propyl-xanthine Formula: C15H22N4O3 MolecularWeight: 312.397151

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C

Isomeric SMILES

[2H]C([2H])(CC(=O)C)C([2H])([2H])C([2H])([2H])N1C(=O)C2=C(N=CN2CCC)N(C1=O)C

InChI

InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3/i5D2,6D2,9D2