propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate

C22H35ClF3N4O8PS — CID 123899719

About propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate

propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate (PubChem CID 123899719) has the molecular formula C22H35ClF3N4O8PS and a molecular weight of 639.03 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
• PubChem CID: 123899719
• Molecular Formula: C22H35ClF3N4O8PS
• Molecular Weight: 639.03 g/mol
• Exact Mass: 638.16
• IUPAC Name: propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(NC(C)C(=O)OC(C)C)OCC1(C(F)F)OC(N2C=C(Cl)CNC2=O)C(O)C1F
• InChI: InChI=1S/C22H35ClF3N4O8PS/c1-10(2)36-18(32)12(5)28-39(40,29-13(6)19(33)37-11(3)4)35-9-22(20(25)26)16(24)15(31)17(38-22)30-8-14(23)7-27-21(30)34/h8,10-13,15-17,20,31H,7,9H2,1-6H3,(H,27,34)(H2,28,29,40)
• InChIKey: URWKXCNTEJQEND-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 147.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.03
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate (CID 123899719) is propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(NC(C)C(=O)OC(C)C)OCC1(C(F)F)OC(N2C=C(Cl)CNC2=O)C(O)C1F.

What is the InChIKey of propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

The InChIKey is URWKXCNTEJQEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClF3N4O8PS/c1-10(2)36-18(32)12(5)28-39(40,29-13(6)19(33)37-11(3)4)35-9-22(20(25)26)16(24)15(31)17(38-22)30-8-14(23)7-27-21(30)34/h8,10-13,15-17,20,31H,7,9H2,1-6H3,(H,27,34)(H2,28,29,40).

What are the key properties of propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate has a molecular weight of 639.03 g/mol, XLogP of 2.25, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(5-chloro-2-oxo-1,6-dihydropyrimidin-3-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 123899719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).