1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C18H20FN2O8P — CID 162149966

About 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 162149966) has the molecular formula C18H20FN2O8P and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 162149966
• Molecular Formula: C18H20FN2O8P
• Molecular Weight: 445.35 g/mol
• Exact Mass: 445.11
• IUPAC Name: 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: [2H]C([2H])(OP1(=O)OCc2cc(C)cc(C)c2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C18H20FN2O8P/c1-10-5-11(2)15-12(6-10)8-26-30(25,29-15)27-9-18(19)7-13(22)16(28-18)21-4-3-14(23)20-17(21)24/h3-6,13,16,22H,7-9H2,1-2H3,(H,20,23,24)/t13-,16-,18+,30?/m1/s1/i9D2,16D
• InChIKey: YZSRKLNKAGBQKM-OVWUTTIESA-N
• XLogP: 1.83
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.35
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 162149966) is 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is [2H]C([2H])(OP1(=O)OCc2cc(C)cc(C)c2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is YZSRKLNKAGBQKM-OVWUTTIESA-N. The full InChI is InChI=1S/C18H20FN2O8P/c1-10-5-11(2)15-12(6-10)8-26-30(25,29-15)27-9-18(19)7-13(22)16(28-18)21-4-3-14(23)20-17(21)24/h3-6,13,16,22H,7-9H2,1-2H3,(H,20,23,24)/t13-,16-,18+,30?/m1/s1/i9D2,16D.

What are the key properties of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 445.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 162149966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).