[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C19H26FN3O6 — CID 129149400

About [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 129149400) has the molecular formula C19H26FN3O6 and a molecular weight of 411.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 129149400
• Molecular Formula: C19H26FN3O6
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.18
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: C=C[C@]1(COC(=O)C(C)C)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C19H26FN3O6/c1-6-19(9-27-16(24)10(2)3)14(28-17(25)11(4)5)13(20)15(29-19)23-8-7-12(21)22-18(23)26/h6-8,10-11,13-15H,1,9H2,2-5H3,(H2,21,22,26)/t13-,14+,15-,19-/m1/s1
• InChIKey: KLRXOPQTXASMTR-NXEZDXNNSA-N
• XLogP: 1.38
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 129149400) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is C=C[C@]1(COC(=O)C(C)C)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is KLRXOPQTXASMTR-NXEZDXNNSA-N. The full InChI is InChI=1S/C19H26FN3O6/c1-6-19(9-27-16(24)10(2)3)14(28-17(25)11(4)5)13(20)15(29-19)23-8-7-12(21)22-18(23)26/h6-8,10-11,13-15H,1,9H2,2-5H3,(H2,21,22,26)/t13-,14+,15-,19-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 411.43 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 129149400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).