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

C21H25F2N3O9P+ — CID 87401817

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

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium (PubChem CID 87401817) has the molecular formula C21H25F2N3O9P+ and a molecular weight of 532.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium
• PubChem CID: 87401817
• Molecular Formula: C21H25F2N3O9P+
• Molecular Weight: 532.41 g/mol
• Exact Mass: 532.13
• IUPAC Name: [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium
• SMILES: CCOC(=O)C(C)N(Oc1ccc(F)cc1)[P+](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C21H24F2N3O9P/c1-4-32-18(29)12(2)26(35-14-7-5-13(22)6-8-14)36(31)33-11-15-17(28)21(3,23)19(34-15)25-10-9-16(27)24-20(25)30/h5-10,12,15,17,19,28H,4,11H2,1-3H3/p+1/t12?,15-,17-,19-,21-/m1/s1
• InChIKey: HBHIPXPTYGLVFM-OMRPTXLDSA-O
• XLogP: 1.58
• TPSA: 149.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	1.58
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 [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium (CID 87401817) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium is CCOC(=O)C(C)N(Oc1ccc(F)cc1)[P+](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.

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

The InChIKey is HBHIPXPTYGLVFM-OMRPTXLDSA-O. The full InChI is InChI=1S/C21H24F2N3O9P/c1-4-32-18(29)12(2)26(35-14-7-5-13(22)6-8-14)36(31)33-11-15-17(28)21(3,23)19(34-15)25-10-9-16(27)24-20(25)30/h5-10,12,15,17,19,28H,4,11H2,1-3H3/p+1/t12?,15-,17-,19-,21-/m1/s1.

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

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium has a molecular weight of 532.41 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-(4-fluorophenoxy)amino]-oxophosphanium is sourced from PubChem (CID 87401817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).