methyl 4-[2-[2,4-bis(azanyl)pteridin-6-yl]ethylsulfanyl]benzoate

Systemtic Name: methyl 4-[2-[2,4-bis(azanyl)pteridin-6-yl]ethylsulfanyl]benzoate Openeye Name: methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate CAS Name: 4-[2-(2,4-diamino-6-pteridinyl)ethylthio]benzoic acid methyl ester IUPAC Name: methyl 4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoate Traditional Name: 4-[2-(2,4-diaminopteridin-6-yl)ethylthio]benzoic acid methyl ester Formula: C16H16N6O2S MolecularWeight: 356.40224

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)SCCC2=CN=C3C(=N2)C(=NC(=N3)N)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)SCCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C16H16N6O2S/c1-24-15(23)9-2-4-11(5-3-9)25-7-6-10-8-19-14-12(20-10)13(17)21-16(18)22-14/h2-5,8H,6-7H2,1H3,(H4,17,18,19,21,22)