cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H26FN4O7PS — CID 138556347

About cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 138556347) has the molecular formula C21H26FN4O7PS and a molecular weight of 528.50 g/mol. Its IUPAC name is cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 138556347
• Molecular Formula: C21H26FN4O7PS
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.12
• IUPAC Name: cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1)Oc1ccccc1)C(=O)OC1CCC1
• InChI: InChI=1S/C21H26FN4O7PS/c1-13(20(27)31-14-8-5-9-14)25-34(29,33-15-6-3-2-4-7-15)30-11-18-32-17(12-35-18)26-10-16(22)19(23)24-21(26)28/h2-4,6-7,10,13-14,17-18H,5,8-9,11-12H2,1H3,(H,25,29)(H2,23,24,28)/t13?,17-,18+,34?/m0/s1
• InChIKey: WVWLXJBCZKLIBX-OZVOPWHRSA-N
• XLogP: 2.83
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 138556347) is cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1)Oc1ccccc1)C(=O)OC1CCC1.

What is the InChIKey of cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WVWLXJBCZKLIBX-OZVOPWHRSA-N. The full InChI is InChI=1S/C21H26FN4O7PS/c1-13(20(27)31-14-8-5-9-14)25-34(29,33-15-6-3-2-4-7-15)30-11-18-32-17(12-35-18)26-10-16(22)19(23)24-21(26)28/h2-4,6-7,10,13-14,17-18H,5,8-9,11-12H2,1H3,(H,25,29)(H2,23,24,28)/t13?,17-,18+,34?/m0/s1.

What are the key properties of cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 528.50 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 138556347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).