methyl 4-[2-[[2,4-bis(azanyl)pteridin-6-yl]methyl]-1-methoxy-1-oxidanylidene-pent-4-en-2-yl]benzoate

Systemtic Name: methyl 4-[2-[[2,4-bis(azanyl)pteridin-6-yl]methyl]-1-methoxy-1-oxidanylidene-pent-4-en-2-yl]benzoate Openeye Name: methyl 4-[1-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxycarbonyl-but-3-enyl]benzoate CAS Name: 4-[2-[(2,4-diamino-6-pteridinyl)methyl]-1-methoxy-1-oxopent-4-en-2-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-en-2-yl]benzoate Traditional Name: 4-[1-carbomethoxy-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-enyl]benzoic acid methyl ester Formula: C21H22N6O4 MolecularWeight: 422.43718

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(CC=C)(CC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(CC=C)(CC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)OC

InChI

InChI=1S/C21H22N6O4/c1-4-9-21(19(29)31-3,13-7-5-12(6-8-13)18(28)30-2)10-14-11-24-17-15(25-14)16(22)26-20(23)27-17/h4-8,11H,1,9-10H2,2-3H3,(H4,22,23,24,26,27)