[(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C9H12ClFN2O12P2 — CID 157405772

About [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 157405772) has the molecular formula C9H12ClFN2O12P2 and a molecular weight of 457.60 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 157405772
• Molecular Formula: C9H12ClFN2O12P2
• Molecular Weight: 457.60 g/mol
• Exact Mass: 456.96
• IUPAC Name: [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: [2H][C@@]1(n2cc(Cl)c(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C9H12ClFN2O12P2/c10-3-1-13(8(17)12-6(3)16)7-4(14)5(15)9(11,24-7)2-23-27(21,22)25-26(18,19)20/h1,4-5,7,14-15H,2H2,(H,21,22)(H,12,16,17)(H2,18,19,20)/t4-,5+,7-,9-/m1/s1/i7D
• InChIKey: MNXVRILZYCXLMX-UMIJCJGSSA-N
• XLogP: -1.67
• TPSA: 217.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	6
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 [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 157405772) is [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is [2H][C@@]1(n2cc(Cl)c(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is MNXVRILZYCXLMX-UMIJCJGSSA-N. The full InChI is InChI=1S/C9H12ClFN2O12P2/c10-3-1-13(8(17)12-6(3)16)7-4(14)5(15)9(11,24-7)2-23-27(21,22)25-26(18,19)20/h1,4-5,7,14-15H,2H2,(H,21,22)(H,12,16,17)(H2,18,19,20)/t4-,5+,7-,9-/m1/s1/i7D.

What are the key properties of [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 457.60 g/mol, XLogP of -1.67, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 157405772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).