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

C26H28ClF3N3O9P — CID 123791471

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

propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123791471) has the molecular formula C26H28ClF3N3O9P and a molecular weight of 649.94 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123791471
• Molecular Formula: C26H28ClF3N3O9P
• Molecular Weight: 649.94 g/mol
• Exact Mass: 649.12
• IUPAC Name: propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2cc(Cl)c(=O)[nH]c2=O)C(O)C1F)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H28ClF3N3O9P/c1-13(2)40-23(36)14(3)32-43(38,42-18-10-6-8-15-7-4-5-9-16(15)18)39-12-26(24(29)30)20(28)19(34)22(41-26)33-11-17(27)21(35)31-25(33)37/h4-11,13-14,19-20,22,24,34H,12H2,1-3H3,(H,32,38)(H,31,35,37)
• InChIKey: INSYZBUIKMNMNE-UHFFFAOYSA-N
• XLogP: 3.71
• 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	649.94
LogP ≤ 5	3.71
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)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123791471) is propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2cc(Cl)c(=O)[nH]c2=O)C(O)C1F)Oc1cccc2ccccc12.

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

The InChIKey is INSYZBUIKMNMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N3O9P/c1-13(2)40-23(36)14(3)32-43(38,42-18-10-6-8-15-7-4-5-9-16(15)18)39-12-26(24(29)30)20(28)19(34)22(41-26)33-11-17(27)21(35)31-25(33)37/h4-11,13-14,19-20,22,24,34H,12H2,1-3H3,(H,32,38)(H,31,35,37).

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

propan-2-yl 2-[[[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 649.94 g/mol, XLogP of 3.71, 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)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123791471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).