methyl 2-[3-[[6-azanyl-8-oxidanylidene-2-(3-oxidanylpropylsulfanyl)-7H-purin-9-yl]methyl]phenyl]ethanoate

Systemtic Name: methyl 2-[3-[[6-azanyl-8-oxidanylidene-2-(3-oxidanylpropylsulfanyl)-7H-purin-9-yl]methyl]phenyl]ethanoate Openeye Name: methyl 2-[3-[[6-amino-2-(3-hydroxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate CAS Name: 2-[3-[[6-amino-2-(3-hydroxypropylthio)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[3-[[6-amino-2-(3-hydroxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate Traditional Name: 2-[3-[[6-amino-2-(3-hydroxypropylthio)-8-keto-7H-purin-9-yl]methyl]phenyl]acetic acid methyl ester Formula: C18H21N5O4S MolecularWeight: 403.45544

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)SCCCO)N)NC2=O

Isomeric SMILES

COC(=O)CC1=CC(=CC=C1)CN2C3=C(C(=NC(=N3)SCCCO)N)NC2=O

InChI

InChI=1S/C18H21N5O4S/c1-27-13(25)9-11-4-2-5-12(8-11)10-23-16-14(20-18(23)26)15(19)21-17(22-16)28-7-3-6-24/h2,4-5,8,24H,3,6-7,9-10H2,1H3,(H,20,26)(H2,19,21,22)