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

C17H20FN4O7PS — CID 134208580

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

(2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 134208580) has the molecular formula C17H20FN4O7PS and a molecular weight of 474.41 g/mol. Its IUPAC name is (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• PubChem CID: 134208580
• Molecular Formula: C17H20FN4O7PS
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.08
• IUPAC Name: (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• SMILES: C[C@H](NP(=O)(OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H20FN4O7PS/c1-10(16(23)24)21-30(26,29-11-5-3-2-4-6-11)27-8-14-28-13(9-31-14)22-7-12(18)15(19)20-17(22)25/h2-7,10,13-14H,8-9H2,1H3,(H,21,26)(H,23,24)(H2,19,20,25)/t10-,13-,14+,30?/m0/s1
• InChIKey: DSEYBWNQWXZHQK-LILYVBCHSA-N
• XLogP: 1.82
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 134208580) is (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

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

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

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

The InChIKey is DSEYBWNQWXZHQK-LILYVBCHSA-N. The full InChI is InChI=1S/C17H20FN4O7PS/c1-10(16(23)24)21-30(26,29-11-5-3-2-4-6-11)27-8-14-28-13(9-31-14)22-7-12(18)15(19)20-17(22)25/h2-7,10,13-14H,8-9H2,1H3,(H,21,26)(H,23,24)(H2,19,20,25)/t10-,13-,14+,30?/m0/s1.

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

(2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 474.41 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 134208580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).