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

C22H28FN3O9P+ — CID 87402027

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

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium (PubChem CID 87402027) has the molecular formula C22H28FN3O9P+ and a molecular weight of 528.45 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-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-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-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium
• PubChem CID: 87402027
• Molecular Formula: C22H28FN3O9P+
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.15
• IUPAC Name: [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium
• SMILES: COC(=O)C(C(C)C)N(Oc1ccccc1)[P+](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C22H27FN3O9P/c1-13(2)17(19(29)32-4)26(35-14-8-6-5-7-9-14)36(31)33-12-15-18(28)22(3,23)20(34-15)25-11-10-16(27)24-21(25)30/h5-11,13,15,17-18,20,28H,12H2,1-4H3/p+1/t15-,17?,18-,20-,22-/m1/s1
• InChIKey: NXRWSMHSVLMTTH-ADOIJEAVSA-O
• XLogP: 1.69
• 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	528.45
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 [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-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-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium (CID 87402027) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-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-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-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-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium is COC(=O)C(C(C)C)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 [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium?

The InChIKey is NXRWSMHSVLMTTH-ADOIJEAVSA-O. The full InChI is InChI=1S/C22H27FN3O9P/c1-13(2)17(19(29)32-4)26(35-14-8-6-5-7-9-14)36(31)33-12-15-18(28)22(3,23)20(34-15)25-11-10-16(27)24-21(25)30/h5-11,13,15,17-18,20,28H,12H2,1-4H3/p+1/t15-,17?,18-,20-,22-/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-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium?

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium has a molecular weight of 528.45 g/mol, XLogP of 1.69, 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-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium is sourced from PubChem (CID 87402027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).