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

C26H27ClF4N3O8PS — CID 123551335

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

propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 123551335) has the molecular formula C26H27ClF4N3O8PS and a molecular weight of 684.00 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 123551335
• Molecular Formula: C26H27ClF4N3O8PS
• Molecular Weight: 684.00 g/mol
• Exact Mass: 683.09
• IUPAC Name: propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OCC1(C(F)F)OC(n2cc(Cl)c(=O)[nH]c2=O)C(F)(F)C1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H27ClF4N3O8PS/c1-13(2)40-20(36)14(3)33-43(44,42-18-10-6-8-15-7-4-5-9-16(15)18)39-12-25(22(28)29)21(37)26(30,31)23(41-25)34-11-17(27)19(35)32-24(34)38/h4-11,13-14,21-23,37H,12H2,1-3H3,(H,33,44)(H,32,35,38)
• InChIKey: JWLSLUIVXWBUPR-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.00
LogP ≤ 5	4.12
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-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 123551335) is propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OCC1(C(F)F)OC(n2cc(Cl)c(=O)[nH]c2=O)C(F)(F)C1O)Oc1cccc2ccccc12.

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

The InChIKey is JWLSLUIVXWBUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF4N3O8PS/c1-13(2)40-20(36)14(3)33-43(44,42-18-10-6-8-15-7-4-5-9-16(15)18)39-12-25(22(28)29)21(37)26(30,31)23(41-25)34-11-17(27)19(35)32-24(34)38/h4-11,13-14,21-23,37H,12H2,1-3H3,(H,33,44)(H,32,35,38).

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

propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 684.00 g/mol, XLogP of 4.12, 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-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 123551335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).