[(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium

C22H26ClFN3O9P — CID 175463583

About [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium

[(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium (PubChem CID 175463583) has the molecular formula C22H26ClFN3O9P and a molecular weight of 561.89 g/mol. Its IUPAC name is [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium.

Molecular Properties

• Compound Name: [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium
• PubChem CID: 175463583
• Molecular Formula: C22H26ClFN3O9P
• Molecular Weight: 561.89 g/mol
• Exact Mass: 561.11
• IUPAC Name: [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium
• SMILES: CC(C)OC(=O)C(C)/N=[P+](/[O-])OC(Oc1ccccc1Cl)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C22H26ClFN3O9P/c1-11(2)33-18(30)12(3)26-37(32)36-19(34-14-8-6-5-7-13(14)23)16-17(29)22(4,24)20(35-16)27-10-9-15(28)25-21(27)31/h5-12,16-17,19-20,29H,1-4H3,(H,25,28,31)/t12?,16-,17-,19?,20-,22-/m1/s1
• InChIKey: MBDAKGRZCKTFKV-HGMKSEKNSA-N
• XLogP: 1.79
• TPSA: 164.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.89
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium?

The IUPAC name of [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium (CID 175463583) is [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium.

What is the SMILES notation for [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium?

The canonical SMILES for [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium is CC(C)OC(=O)C(C)/N=[P+](/[O-])OC(Oc1ccccc1Cl)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.

What is the InChIKey of [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium?

The InChIKey is MBDAKGRZCKTFKV-HGMKSEKNSA-N. The full InChI is InChI=1S/C22H26ClFN3O9P/c1-11(2)33-18(30)12(3)26-37(32)36-19(34-14-8-6-5-7-13(14)23)16-17(29)22(4,24)20(35-16)27-10-9-15(28)25-21(27)31/h5-12,16-17,19-20,29H,1-4H3,(H,25,28,31)/t12?,16-,17-,19?,20-,22-/m1/s1.

What are the key properties of [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium?

[(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium has a molecular weight of 561.89 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenoxy)-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxido-(1-oxo-1-propan-2-yloxypropan-2-yl)iminophosphanium is sourced from PubChem (CID 175463583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).