4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one

C17H16F4N3O7P — CID 123517765

About 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 123517765) has the molecular formula C17H16F4N3O7P and a molecular weight of 481.30 g/mol. Its IUPAC name is 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 123517765
• Molecular Formula: C17H16F4N3O7P
• Molecular Weight: 481.30 g/mol
• Exact Mass: 481.07
• IUPAC Name: 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn(C2OC(COP3(=O)OCc4ccccc4O3)(C(F)F)C(O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C17H16F4N3O7P/c18-13(19)16(8-29-32(27)28-7-9-3-1-2-4-10(9)31-32)12(25)17(20,21)14(30-16)24-6-5-11(22)23-15(24)26/h1-6,12-14,25H,7-8H2,(H2,22,23,26)
• InChIKey: BQLGPHAWIZEGDR-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.30
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
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 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 123517765) is 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is Nc1ccn(C2OC(COP3(=O)OCc4ccccc4O3)(C(F)F)C(O)C2(F)F)c(=O)n1.

What is the InChIKey of 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is BQLGPHAWIZEGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N3O7P/c18-13(19)16(8-29-32(27)28-7-9-3-1-2-4-10(9)31-32)12(25)17(20,21)14(30-16)24-6-5-11(22)23-15(24)26/h1-6,12-14,25H,7-8H2,(H2,22,23,26).

What are the key properties of 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 481.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 123517765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).