methyl 4-[(E)-1-[2,4-bis(azanyl)pteridin-6-yl]but-1-en-2-yl]benzoate

Systemtic Name: methyl 4-[(E)-1-[2,4-bis(azanyl)pteridin-6-yl]but-1-en-2-yl]benzoate Openeye Name: methyl 4-[(1E)-1-[(2,4-diaminopteridin-6-yl)methylene]propyl]benzoate CAS Name: 4-[(E)-1-(2,4-diamino-6-pteridinyl)but-1-en-2-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[(E)-1-(2,4-diaminopteridin-6-yl)but-1-en-2-yl]benzoate Traditional Name: 4-[(E)-2-(2,4-diaminopteridin-6-yl)-1-ethyl-vinyl]benzoic acid methyl ester Formula: C18H18N6O2 MolecularWeight: 350.37452

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC/C(=C\C1=CN=C2C(=N1)C(=NC(=N2)N)N)/C3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C18H18N6O2/c1-3-10(11-4-6-12(7-5-11)17(25)26-2)8-13-9-21-16-14(22-13)15(19)23-18(20)24-16/h4-9H,3H2,1-2H3,(H4,19,20,21,23,24)/b10-8+