[[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium

C21H24F3N3O9P+ — CID 87401423

About [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium

[[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 87401423) has the molecular formula C21H24F3N3O9P+ and a molecular weight of 550.40 g/mol. Its IUPAC name is [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
• PubChem CID: 87401423
• Molecular Formula: C21H24F3N3O9P+
• Molecular Weight: 550.40 g/mol
• Exact Mass: 550.12
• IUPAC Name: [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
• SMILES: CC(C(=O)OCC(F)F)N(Oc1ccccc1)[P+](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C21H23F3N3O9P/c1-12(18(30)33-11-15(22)23)27(36-13-6-4-3-5-7-13)37(32)34-10-14-17(29)21(2,24)19(35-14)26-9-8-16(28)25-20(26)31/h3-9,12,14-15,17,19,29H,10-11H2,1-2H3/p+1/t12?,14-,17-,19-,21-/m1/s1
• InChIKey: MNOQERUOAJSEMK-PUQHLNSGSA-O
• XLogP: 1.69
• TPSA: 149.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.40
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

The IUPAC name of [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium (CID 87401423) is [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium.

What is the SMILES notation for [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

The canonical SMILES for [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium is CC(C(=O)OCC(F)F)N(Oc1ccccc1)[P+](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.

What is the InChIKey of [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

The InChIKey is MNOQERUOAJSEMK-PUQHLNSGSA-O. The full InChI is InChI=1S/C21H23F3N3O9P/c1-12(18(30)33-11-15(22)23)27(36-13-6-4-3-5-7-13)37(32)34-10-14-17(29)21(2,24)19(35-14)26-9-8-16(28)25-20(26)31/h3-9,12,14-15,17,19,29H,10-11H2,1-2H3/p+1/t12?,14-,17-,19-,21-/m1/s1.

What are the key properties of [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

[[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 550.40 g/mol, XLogP of 1.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 87401423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).