S-[2-[4-(6-aminopurin-9-yl)buta-2,3-dienoxy-oxidanyl-phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

Systemtic Name: S-[2-[4-(6-aminopurin-9-yl)buta-2,3-dienoxy-oxidanyl-phosphoryl]oxyethyl] 2,2-dimethylpropanethioate Openeye Name: S-[2-[4-(6-aminopurin-9-yl)buta-2,3-dienoxy-hydroxy-phosphoryl]oxyethyl] 2,2-dimethylpropanethioate CAS Name: 2,2-dimethylpropanethioic acid S-[2-[4-(6-aminopurin-9-yl)buta-2,3-dienoxy-hydroxyphosphoryl]oxyethyl] ester IUPAC Name: S-[2-[4-(6-aminopurin-9-yl)buta-2,3-dienoxy-hydroxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate Traditional Name: 2,2-dimethylpropanethioic acid S-[2-[4-adenin-9-ylbuta-2,3-dienoxy(hydroxy)phosphoryl]oxyethyl] ester Formula: C16H22N5O5PS MolecularWeight: 427.415141

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)SCCOP(=O)(O)OCC=C=CN1C=NC2=C1N=CN=C2N

Isomeric SMILES

CC(C)(C)C(=O)SCCOP(=O)(O)OCC=C=CN1C=NC2=C1N=CN=C2N

InChI

InChI=1S/C16H22N5O5PS/c1-16(2,3)15(22)28-9-8-26-27(23,24)25-7-5-4-6-21-11-20-12-13(17)18-10-19-14(12)21/h5-6,10-11H,7-9H2,1-3H3,(H,23,24)(H2,17,18,19)