1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione

C18H16FN2O9P — CID 160924345

About 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione (PubChem CID 160924345) has the molecular formula C18H16FN2O9P and a molecular weight of 457.32 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
• PubChem CID: 160924345
• Molecular Formula: C18H16FN2O9P
• Molecular Weight: 457.32 g/mol
• Exact Mass: 457.08
• IUPAC Name: 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
• SMILES: [2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@@]1(F)O[C@@]([2H])(n2cc(C#C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H16FN2O9P/c1-2-10-7-21(17(25)20-15(10)24)16-13(22)14(23)18(19,29-16)9-28-31(26)27-8-11-5-3-4-6-12(11)30-31/h1,3-7,13-14,16,22-23H,8-9H2,(H,20,24,25)/t13-,14+,16-,18-,31?/m1/s1/i9D2,16D
• InChIKey: RQGUVDRMXXAIFA-FEWIXTIESA-N
• XLogP: 0.17
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.32
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione (CID 160924345) is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione is [2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@@]1(F)O[C@@]([2H])(n2cc(C#C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?

The InChIKey is RQGUVDRMXXAIFA-FEWIXTIESA-N. The full InChI is InChI=1S/C18H16FN2O9P/c1-2-10-7-21(17(25)20-15(10)24)16-13(22)14(23)18(19,29-16)9-28-31(26)27-8-11-5-3-4-6-12(11)30-31/h1,3-7,13-14,16,22-23H,8-9H2,(H,20,24,25)/t13-,14+,16-,18-,31?/m1/s1/i9D2,16D.

What are the key properties of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione?

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione has a molecular weight of 457.32 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione is sourced from PubChem (CID 160924345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).