benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H28F2N4O8P+ — CID 148628894

About benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 148628894) has the molecular formula C25H28F2N4O8P+ and a molecular weight of 581.49 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 148628894
• Molecular Formula: C25H28F2N4O8P+
• Molecular Weight: 581.49 g/mol
• Exact Mass: 581.16
• IUPAC Name: benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](N[P@](=O)(OC[C@H]1O[C@@H]([n+]2ccc(N)[nH]c2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H3,28,29,30,34,35)/p+1/t16-,19+,21?,23+,40-/m0/s1
• InChIKey: YLCGAKVXAYXTEC-DHRWINLPSA-O
• XLogP: 2.06
• TPSA: 166.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
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 benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 148628894) is benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](N[P@](=O)(OC[C@H]1O[C@@H]([n+]2ccc(N)[nH]c2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YLCGAKVXAYXTEC-DHRWINLPSA-O. The full InChI is InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H3,28,29,30,34,35)/p+1/t16-,19+,21?,23+,40-/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 581.49 g/mol, XLogP of 2.06, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 148628894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).