[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

C9H12FIN2O11P2 — CID 172869593

About [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 172869593) has the molecular formula C9H12FIN2O11P2 and a molecular weight of 532.05 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 172869593
• Molecular Formula: C9H12FIN2O11P2
• Molecular Weight: 532.05 g/mol
• Exact Mass: 531.89
• IUPAC Name: [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1I
• InChI: InChI=1S/C9H12FIN2O11P2/c10-5-6(14)4(2-22-26(20,21)24-25(17,18)19)23-8(5)13-1-3(11)7(15)12-9(13)16/h1,4-6,8,14H,2H2,(H,20,21)(H,12,15,16)(H2,17,18,19)/t4-,5+,6-,8-/m1/s1
• InChIKey: JVWIZPQOTIUQHP-BYPJNBLXSA-N
• XLogP: -1.04
• TPSA: 197.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.05
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 172869593) is [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1I.

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

The InChIKey is JVWIZPQOTIUQHP-BYPJNBLXSA-N. The full InChI is InChI=1S/C9H12FIN2O11P2/c10-5-6(14)4(2-22-26(20,21)24-25(17,18)19)23-8(5)13-1-3(11)7(15)12-9(13)16/h1,4-6,8,14H,2H2,(H,20,21)(H,12,15,16)(H2,17,18,19)/t4-,5+,6-,8-/m1/s1.

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

[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 532.05 g/mol, XLogP of -1.04, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 172869593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).