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

C26H28F4N3O9P — CID 123505468

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

propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 123505468) has the molecular formula C26H28F4N3O9P and a molecular weight of 633.49 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-naphthalen-2-yloxyphosphoryl]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-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123505468
• Molecular Formula: C26H28F4N3O9P
• Molecular Weight: 633.49 g/mol
• Exact Mass: 633.15
• IUPAC Name: propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2ccc(=O)[nH]c2=O)C(O)C1(F)F)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C26H28F4N3O9P/c1-14(2)40-22(36)15(3)32-43(38,42-18-9-8-16-6-4-5-7-17(16)12-18)39-13-25(23(27)28)26(29,30)20(35)21(41-25)33-11-10-19(34)31-24(33)37/h4-12,14-15,20-21,23,35H,13H2,1-3H3,(H,32,38)(H,31,34,37)
• InChIKey: IWBZNTJUKNQYLO-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.49
LogP ≤ 5	3.35
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-naphthalen-2-yloxyphosphoryl]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-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 123505468) is propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]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-naphthalen-2-yloxyphosphoryl]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-naphthalen-2-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2ccc(=O)[nH]c2=O)C(O)C1(F)F)Oc1ccc2ccccc2c1.

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-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The InChIKey is IWBZNTJUKNQYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N3O9P/c1-14(2)40-22(36)15(3)32-43(38,42-18-9-8-16-6-4-5-7-17(16)12-18)39-13-25(23(27)28)26(29,30)20(35)21(41-25)33-11-10-19(34)31-24(33)37/h4-12,14-15,20-21,23,35H,13H2,1-3H3,(H,32,38)(H,31,34,37).

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-naphthalen-2-yloxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 633.49 g/mol, XLogP of 3.35, 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-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123505468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).