5-[2-[2-azanyl-6-(phenylmethylsulfanyl)purin-9-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

Systemtic Name: 5-[2-[2-azanyl-6-(phenylmethylsulfanyl)purin-9-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione Openeye Name: 5-[2-(2-amino-6-benzylsulfanyl-purin-9-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione CAS Name: 5-[2-[2-amino-6-(phenylmethylthio)-9-purinyl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione IUPAC Name: 5-[2-(2-amino-6-benzylsulfanylpurin-9-yl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione Traditional Name: 5-[2-[2-amino-6-(benzylthio)purin-9-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4,6-quinone Formula: C20H21N5O4S MolecularWeight: 427.47684

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OC(=O)C(C(=O)O1)CCN2C=NC3=C2N=C(N=C3SCC4=CC=CC=C4)N)C

Isomeric SMILES

CC1(OC(=O)C(C(=O)O1)CCN2C=NC3=C2N=C(N=C3SCC4=CC=CC=C4)N)C

InChI

InChI=1S/C20H21N5O4S/c1-20(2)28-17(26)13(18(27)29-20)8-9-25-11-22-14-15(25)23-19(21)24-16(14)30-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,21,23,24)