[(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C9H12F2N2O11P2 — CID 159794927

About [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 159794927) has the molecular formula C9H12F2N2O11P2 and a molecular weight of 425.15 g/mol. Its IUPAC name is [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 159794927
• Molecular Formula: C9H12F2N2O11P2
• Molecular Weight: 425.15 g/mol
• Exact Mass: 424.99
• IUPAC Name: [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: [2H][C@@]1(n2cc(F)c(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)O)C[C@H]1O
• InChI: InChI=1S/C9H12F2N2O11P2/c10-4-2-13(8(16)12-6(4)15)7-5(14)1-9(11,23-7)3-22-26(20,21)24-25(17,18)19/h2,5,7,14H,1,3H2,(H,20,21)(H,12,15,16)(H2,17,18,19)/t5-,7-,9+/m1/s1/i7D
• InChIKey: YOESZILHTYILHY-JHZJZKOYSA-N
• XLogP: -1.15
• TPSA: 197.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.15
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	5
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 [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 159794927) is [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is [2H][C@@]1(n2cc(F)c(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)O)C[C@H]1O.

What is the InChIKey of [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is YOESZILHTYILHY-JHZJZKOYSA-N. The full InChI is InChI=1S/C9H12F2N2O11P2/c10-4-2-13(8(16)12-6(4)15)7-5(14)1-9(11,23-7)3-22-26(20,21)24-25(17,18)19/h2,5,7,14H,1,3H2,(H,20,21)(H,12,15,16)(H2,17,18,19)/t5-,7-,9+/m1/s1/i7D.

What are the key properties of [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 425.15 g/mol, XLogP of -1.15, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 159794927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).