S-[2-[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl-[2-(phenylcarbonylsulfanyl)ethoxy]phosphoryl]oxyethyl] benzenecarbothioate

Systemtic Name: S-[2-[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl-[2-(phenylcarbonylsulfanyl)ethoxy]phosphoryl]oxyethyl] benzenecarbothioate Openeye Name: S-[2-[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]methyl-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[2-[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-oxolanyl]methyl-[2-(benzoylthio)ethoxy]phosphoryl]oxyethyl] ester IUPAC Name: S-[2-[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[2-[(5-adenin-9-yl-2-methylol-tetrahydrofuran-3-yl)methyl-[2-(benzoylthio)ethoxy]phosphoryl]oxyethyl] ester Formula: C29H32N5O7PS2 MolecularWeight: 657.697441

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)CP(=O)(OCCSC(=O)C4=CC=CC=C4)OCCSC(=O)C5=CC=CC=C5

Isomeric SMILES

C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)CP(=O)(OCCSC(=O)C4=CC=CC=C4)OCCSC(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H32N5O7PS2/c30-26-25-27(32-18-31-26)34(19-33-25)24-15-22(23(16-35)41-24)17-42(38,39-11-13-43-28(36)20-7-3-1-4-8-20)40-12-14-44-29(37)21-9-5-2-6-10-21/h1-10,18-19,22-24,35H,11-17H2,(H2,30,31,32)