4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C18H18ClF3N3O7P — CID 155624115

About 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 155624115) has the molecular formula C18H18ClF3N3O7P and a molecular weight of 511.78 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 155624115
• Molecular Formula: C18H18ClF3N3O7P
• Molecular Weight: 511.78 g/mol
• Exact Mass: 511.05
• IUPAC Name: 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4cccc(Cl)c4F)O3)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C18H18ClF3N3O7P/c19-10-3-1-2-9(14(10)20)11-5-7-29-33(28,32-11)30-8-12-15(26)18(21,22)16(31-12)25-6-4-13(23)24-17(25)27/h1-4,6,11-12,15-16,26H,5,7-8H2,(H2,23,24,27)/t11-,12-,15-,16-,33?/m1/s1
• InChIKey: QYGAQQXXULLELA-HYCNQWAOSA-N
• XLogP: 2.81
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.78
LogP ≤ 5	2.81
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-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 155624115) is 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4cccc(Cl)c4F)O3)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is QYGAQQXXULLELA-HYCNQWAOSA-N. The full InChI is InChI=1S/C18H18ClF3N3O7P/c19-10-3-1-2-9(14(10)20)11-5-7-29-33(28,32-11)30-8-12-15(26)18(21,22)16(31-12)25-6-4-13(23)24-17(25)27/h1-4,6,11-12,15-16,26H,5,7-8H2,(H2,23,24,27)/t11-,12-,15-,16-,33?/m1/s1.

What are the key properties of 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 511.78 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 155624115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).