(phenylmethyl) 2-[6-chloranyl-2-(2-methylsulfanylethoxycarbonylamino)purin-9-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[6-chloranyl-2-(2-methylsulfanylethoxycarbonylamino)purin-9-yl]ethanoate Openeye Name: benzyl 2-[6-chloro-2-(2-methylsulfanylethoxycarbonylamino)purin-9-yl]acetate CAS Name: 2-[6-chloro-2-[[2-(methylthio)ethoxy-oxomethyl]amino]-9-purinyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[6-chloro-2-(2-methylsulfanylethoxycarbonylamino)purin-9-yl]acetate Traditional Name: 2-[6-chloro-2-[2-(methylthio)ethoxycarbonylamino]purin-9-yl]acetic acid benzyl ester Formula: C18H18ClN5O4S MolecularWeight: 435.88462

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Descriptors Computed from Structure

Canonical SMILES:

CSCCOC(=O)NC1=NC2=C(C(=N1)Cl)N=CN2CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CSCCOC(=O)NC1=NC2=C(C(=N1)Cl)N=CN2CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C18H18ClN5O4S/c1-29-8-7-27-18(26)23-17-21-15(19)14-16(22-17)24(11-20-14)9-13(25)28-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,21,22,23,26)