(E)-3-azanyl-2-[2-[3-butyl-7-cyclopentyl-2,6-bis(oxidanylidene)purin-1-yl]ethanoyl]but-2-enenitrile

Systemtic Name: (E)-3-azanyl-2-[2-[3-butyl-7-cyclopentyl-2,6-bis(oxidanylidene)purin-1-yl]ethanoyl]but-2-enenitrile Openeye Name: (E)-3-amino-2-[2-(3-butyl-7-cyclopentyl-2,6-dioxo-purin-1-yl)acetyl]but-2-enenitrile CAS Name: (E)-3-amino-2-[2-(3-butyl-7-cyclopentyl-2,6-dioxo-1-purinyl)-1-oxoethyl]-2-butenenitrile IUPAC Name: (E)-3-amino-2-[2-(3-butyl-7-cyclopentyl-2,6-dioxopurin-1-yl)acetyl]but-2-enenitrile Traditional Name: (E)-3-amino-2-[2-(3-butyl-7-cyclopentyl-2,6-diketo-purin-1-yl)acetyl]but-2-enenitrile Formula: C20H26N6O3 MolecularWeight: 398.45884

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC(=O)C(=C(C)N)C#N)N(C=N2)C3CCCC3

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC(=O)/C(=C(\C)/N)/C#N)N(C=N2)C3CCCC3

InChI

InChI=1S/C20H26N6O3/c1-3-4-9-24-18-17(26(12-23-18)14-7-5-6-8-14)19(28)25(20(24)29)11-16(27)15(10-21)13(2)22/h12,14H,3-9,11,22H2,1-2H3/b15-13+