S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C28H44ClFN5O8PS2 — CID 134165755

About S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 134165755) has the molecular formula C28H44ClFN5O8PS2 and a molecular weight of 728.25 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 134165755
• Molecular Formula: C28H44ClFN5O8PS2
• Molecular Weight: 728.25 g/mol
• Exact Mass: 727.20
• IUPAC Name: S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](CCl)(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@H]3F)c2n1
• InChI: InChI=1S/C28H44ClFN5O8PS2/c1-17-32-21(34(8)9)19-22(33-17)35(16-31-19)23-18(30)20(36)28(14-29,43-23)15-42-44(39,40-10-12-45-24(37)26(2,3)4)41-11-13-46-25(38)27(5,6)7/h16,18,20,23,36H,10-15H2,1-9H3/t18-,20+,23-,28-/m1/s1
• InChIKey: ZQKMJEVYIBDFHN-MSBWPPHFSA-N
• XLogP: 5.18
• TPSA: 155.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.25
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 134165755) is S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](CCl)(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@H]3F)c2n1.

What is the InChIKey of S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is ZQKMJEVYIBDFHN-MSBWPPHFSA-N. The full InChI is InChI=1S/C28H44ClFN5O8PS2/c1-17-32-21(34(8)9)19-22(33-17)35(16-31-19)23-18(30)20(36)28(14-29,43-23)15-42-44(39,40-10-12-45-24(37)26(2,3)4)41-11-13-46-25(38)27(5,6)7/h16,18,20,23,36H,10-15H2,1-9H3/t18-,20+,23-,28-/m1/s1.

What are the key properties of S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 728.25 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 134165755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).