propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H31FN3O8PS — CID 123614706

About propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123614706) has the molecular formula C23H31FN3O8PS and a molecular weight of 559.55 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123614706
• Molecular Formula: C23H31FN3O8PS
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.16
• IUPAC Name: propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=S)C(C)(F)C1(C)O)Oc1ccccc1
• InChI: InChI=1S/C23H31FN3O8PS/c1-14(2)33-19(29)15(3)26-36(31,35-16-9-7-6-8-10-16)32-13-17-23(5,30)22(4,24)20(34-17)27-12-11-18(28)25-21(27)37/h6-12,14-15,17,20,30H,13H2,1-5H3,(H,26,31)(H,25,28,37)
• InChIKey: ZZAXCFVZKKCAEJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123614706) is propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=S)C(C)(F)C1(C)O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZZAXCFVZKKCAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN3O8PS/c1-14(2)33-19(29)15(3)26-36(31,35-16-9-7-6-8-10-16)32-13-17-23(5,30)22(4,24)20(34-17)27-12-11-18(28)25-21(27)37/h6-12,14-15,17,20,30H,13H2,1-5H3,(H,26,31)(H,25,28,37).

What are the key properties of propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 559.55 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-fluoro-3-hydroxy-3,4-dimethyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123614706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).