methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C19H22F2NO8P — CID 71601409

About methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 71601409) has the molecular formula C19H22F2NO8P and a molecular weight of 461.35 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 71601409
• Molecular Formula: C19H22F2NO8P
• Molecular Weight: 461.35 g/mol
• Exact Mass: 461.11
• IUPAC Name: methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(Oc1cccc2ccccc12)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F
• InChI: InChI=1S/C19H22F2NO8P/c1-11(17(25)27-2)22-31(26,30-18-19(20,21)16(24)15(10-23)28-18)29-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,15-16,18,23-24H,10H2,1-2H3,(H,22,26)/t11-,15+,16+,18+,31?/m0/s1
• InChIKey: RXGRWLDVWJKIHZ-GQEDHWAVSA-N
• XLogP: 2.21
• TPSA: 123.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.35
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 71601409) is methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(Oc1cccc2ccccc12)O[C@H]1O[C@H](CO)[C@@H](O)C1(F)F.

What is the InChIKey of methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is RXGRWLDVWJKIHZ-GQEDHWAVSA-N. The full InChI is InChI=1S/C19H22F2NO8P/c1-11(17(25)27-2)22-31(26,30-18-19(20,21)16(24)15(10-23)28-18)29-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,15-16,18,23-24H,10H2,1-2H3,(H,22,26)/t11-,15+,16+,18+,31?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 461.35 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71601409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).