propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C22H26F4N3O8PS — CID 123216956

About propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 123216956) has the molecular formula C22H26F4N3O8PS and a molecular weight of 599.50 g/mol. Its IUPAC name is propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 123216956
• Molecular Formula: C22H26F4N3O8PS
• Molecular Weight: 599.50 g/mol
• Exact Mass: 599.11
• IUPAC Name: propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OCC1(C(F)F)OC(n2ccc(=O)[nH]c2=O)C(O)C1(F)F)Oc1ccccc1
• InChI: InChI=1S/C22H26F4N3O8PS/c1-12(2)35-18(32)13(3)28-38(39,37-14-7-5-4-6-8-14)34-11-21(19(23)24)22(25,26)16(31)17(36-21)29-10-9-15(30)27-20(29)33/h4-10,12-13,16-17,19,31H,11H2,1-3H3,(H,28,39)(H,27,30,33)
• InChIKey: XHXHKSRCDPWDAJ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 123216956) is propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OCC1(C(F)F)OC(n2ccc(=O)[nH]c2=O)C(O)C1(F)F)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is XHXHKSRCDPWDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N3O8PS/c1-12(2)35-18(32)13(3)28-38(39,37-14-7-5-4-6-8-14)34-11-21(19(23)24)22(25,26)16(31)17(36-21)29-10-9-15(30)27-20(29)33/h4-10,12-13,16-17,19,31H,11H2,1-3H3,(H,28,39)(H,27,30,33).

What are the key properties of propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 599.50 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 123216956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).