4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

C18H20F2N3O8P — CID 155624215

About 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 155624215) has the molecular formula C18H20F2N3O8P and a molecular weight of 475.34 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 155624215
• Molecular Formula: C18H20F2N3O8P
• Molecular Weight: 475.34 g/mol
• Exact Mass: 475.10
• IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4cc(F)cc(F)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1
• InChI: InChI=1S/C18H20F2N3O8P/c19-10-5-9(6-11(20)7-10)12-2-4-28-32(27,31-12)29-8-13-15(24)16(25)17(30-13)23-3-1-14(21)22-18(23)26/h1,3,5-7,12-13,15-17,24-25H,2,4,8H2,(H2,21,22,26)/t12-,13-,15-,16+,17-,32?/m1/s1
• InChIKey: KRLFYTZLYYEWIW-MEAWQKJBSA-N
• XLogP: 1.03
• TPSA: 155.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.34
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (CID 155624215) is 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4cc(F)cc(F)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1.

What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is KRLFYTZLYYEWIW-MEAWQKJBSA-N. The full InChI is InChI=1S/C18H20F2N3O8P/c19-10-5-9(6-11(20)7-10)12-2-4-28-32(27,31-12)29-8-13-15(24)16(25)17(30-13)23-3-1-14(21)22-18(23)26/h1,3,5-7,12-13,15-17,24-25H,2,4,8H2,(H2,21,22,26)/t12-,13-,15-,16+,17-,32?/m1/s1.

What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 475.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4S,5R)-5-[[(4R)-4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 155624215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).