(E)-3-azanyl-2-[2-[8-chloranyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoyl]but-2-enenitrile

Systemtic Name: (E)-3-azanyl-2-[2-[8-chloranyl-1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoyl]but-2-enenitrile Openeye Name: (E)-3-amino-2-[2-(8-chloro-1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]but-2-enenitrile CAS Name: (E)-3-amino-2-[2-(8-chloro-1,3-dimethyl-2,6-dioxo-7-purinyl)-1-oxoethyl]-2-butenenitrile IUPAC Name: (E)-3-amino-2-[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]but-2-enenitrile Traditional Name: (E)-3-amino-2-[2-(8-chloro-2,6-diketo-1,3-dimethyl-purin-7-yl)acetyl]but-2-enenitrile Formula: C13H13ClN6O3 MolecularWeight: 336.73372

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C#N)C(=O)CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C)N

Isomeric SMILES

C/C(=C(/C#N)\C(=O)CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C)/N

InChI

InChI=1S/C13H13ClN6O3/c1-6(16)7(4-15)8(21)5-20-9-10(17-12(20)14)18(2)13(23)19(3)11(9)22/h5,16H2,1-3H3/b7-6+