cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

C22H29FN4O8P+ — CID 158010845

About cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158010845) has the molecular formula C22H29FN4O8P+ and a molecular weight of 527.47 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158010845
• Molecular Formula: C22H29FN4O8P+
• Molecular Weight: 527.47 g/mol
• Exact Mass: 527.17
• IUPAC Name: cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](N[P@@](=O)(Oc1ccccc1)O[C@H]1OC[C@@H]([n+]2cc(F)c(N)[nH]c2=O)O1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C22H28FN4O8P/c1-14(20(28)32-15-8-4-2-5-9-15)26-36(30,34-16-10-6-3-7-11-16)35-22-31-13-18(33-22)27-12-17(23)19(24)25-21(27)29/h3,6-7,10-12,14-15,18,22H,2,4-5,8-9,13H2,1H3,(H3,24,25,26,29,30)/p+1/t14-,18-,22-,36+/m0/s1
• InChIKey: GJGXVDHKAUGYEE-HWPDFJTMSA-O
• XLogP: 2.27
• TPSA: 155.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 158010845) is cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is C[C@H](N[P@@](=O)(Oc1ccccc1)O[C@H]1OC[C@@H]([n+]2cc(F)c(N)[nH]c2=O)O1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GJGXVDHKAUGYEE-HWPDFJTMSA-O. The full InChI is InChI=1S/C22H28FN4O8P/c1-14(20(28)32-15-8-4-2-5-9-15)26-36(30,34-16-10-6-3-7-11-16)35-22-31-13-18(33-22)27-12-17(23)19(24)25-21(27)29/h3,6-7,10-12,14-15,18,22H,2,4-5,8-9,13H2,1H3,(H3,24,25,26,29,30)/p+1/t14-,18-,22-,36+/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 527.47 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2S,4S)-4-(6-amino-5-fluoro-2-oxo-1H-pyrimidin-3-ium-3-yl)-1,3-dioxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158010845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).