6-[8-cyano-3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-1-yl]hexan-2-yl ethanoate

Systemtic Name: 6-[8-cyano-3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-1-yl]hexan-2-yl ethanoate Openeye Name: [5-(7-benzyl-8-cyano-3-methyl-2,6-dioxo-purin-1-yl)-1-methyl-pentyl] acetate CAS Name: acetic acid 6-[8-cyano-3-methyl-2,6-dioxo-7-(phenylmethyl)-1-purinyl]hexan-2-yl ester IUPAC Name: 6-(7-benzyl-8-cyano-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate Traditional Name: acetic acid [5-(7-benzyl-8-cyano-2,6-diketo-3-methyl-purin-1-yl)-1-methyl-pentyl] ester Formula: C22H25N5O4 MolecularWeight: 423.465

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)C#N)N(C1=O)C)OC(=O)C

Isomeric SMILES

CC(CCCCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)C#N)N(C1=O)C)OC(=O)C

InChI

InChI=1S/C22H25N5O4/c1-15(31-16(2)28)9-7-8-12-26-21(29)19-20(25(3)22(26)30)24-18(13-23)27(19)14-17-10-5-4-6-11-17/h4-6,10-11,15H,7-9,12,14H2,1-3H3