tert-butyl 4-[3-(4-azanyl-2-methylsulfanyl-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate

Systemtic Name: tert-butyl 4-[3-(4-azanyl-2-methylsulfanyl-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate Openeye Name: tert-butyl 4-[3-(4-amino-2-methylsulfanyl-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate CAS Name: 4-[3-[4-amino-2-(methylthio)-5-pyrrolo[3,2-d]pyrimidinyl]propyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-(4-amino-2-methylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate Traditional Name: 4-[3-[4-amino-2-(methylthio)pyrrolo[3,2-d]pyrimidin-5-yl]propyl]benzoic acid tert-butyl ester Formula: C21H26N4O2S MolecularWeight: 398.52174

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC=C(C=C1)CCCN2C=CC3=C2C(=NC(=N3)SC)N

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)CCCN2C=CC3=C2C(=NC(=N3)SC)N

InChI

InChI=1S/C21H26N4O2S/c1-21(2,3)27-19(26)15-9-7-14(8-10-15)6-5-12-25-13-11-16-17(25)18(22)24-20(23-16)28-4/h7-11,13H,5-6,12H2,1-4H3,(H2,22,23,24)