S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C23H36N3O9PS2 — CID 166164269

About S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 166164269) has the molecular formula C23H36N3O9PS2 and a molecular weight of 593.66 g/mol. Its IUPAC name is S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 166164269
• Molecular Formula: C23H36N3O9PS2
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.16
• IUPAC Name: S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OCC1=C[C@@H](O)C(n2ccc(N)nc2=O)O1
• InChI: InChI=1S/C23H36N3O9PS2/c1-22(2,3)19(28)37-11-9-32-36(31,33-10-12-38-20(29)23(4,5)6)34-14-15-13-16(27)18(35-15)26-8-7-17(24)25-21(26)30/h7-8,13,16,18,27H,9-12,14H2,1-6H3,(H2,24,25,30)/t16-,18?/m1/s1
• InChIKey: DXBRAHHYYDQFMW-PYUWXLGESA-N
• XLogP: 3.37
• TPSA: 169.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 166164269) is S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OCC1=C[C@@H](O)C(n2ccc(N)nc2=O)O1.

What is the InChIKey of S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is DXBRAHHYYDQFMW-PYUWXLGESA-N. The full InChI is InChI=1S/C23H36N3O9PS2/c1-22(2,3)19(28)37-11-9-32-36(31,33-10-12-38-20(29)23(4,5)6)34-14-15-13-16(27)18(35-15)26-8-7-17(24)25-21(26)30/h7-8,13,16,18,27H,9-12,14H2,1-6H3,(H2,24,25,30)/t16-,18?/m1/s1.

What are the key properties of S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 593.66 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 166164269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).