methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate

C22H27F3N3O12PS — CID 138470204

About methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate

methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate (PubChem CID 138470204) has the molecular formula C22H27F3N3O12PS and a molecular weight of 645.50 g/mol. Its IUPAC name is methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate
• PubChem CID: 138470204
• Molecular Formula: C22H27F3N3O12PS
• Molecular Weight: 645.50 g/mol
• Exact Mass: 645.10
• IUPAC Name: methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate
• SMILES: COC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)Oc1ccccc1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C21H26N3O9P.CHF3O3S/c1-13(21(28)30-2)23-34(29,33-15-8-4-3-5-9-15)31-12-16-17(25)18(26)20(32-16)24-10-6-7-14(11-24)19(22)27;2-1(3,4)8(5,6)7/h3-11,13,16-18,20,25-26H,12H2,1-2H3,(H2-,22,23,27,29);(H,5,6,7)/t13?,16-,17-,18-,20-,34?;/m1./s1
• InChIKey: ATUIWPYDRQRQKV-QJOVGZQSSA-N
• XLogP: 0.10
• TPSA: 227.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.50
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate?

The IUPAC name of methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate (CID 138470204) is methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate.

What is the SMILES notation for methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate?

The canonical SMILES for methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate is COC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)Oc1ccccc1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate?

The InChIKey is ATUIWPYDRQRQKV-QJOVGZQSSA-N. The full InChI is InChI=1S/C21H26N3O9P.CHF3O3S/c1-13(21(28)30-2)23-34(29,33-15-8-4-3-5-9-15)31-12-16-17(25)18(26)20(32-16)24-10-6-7-14(11-24)19(22)27;2-1(3,4)8(5,6)7/h3-11,13,16-18,20,25-26H,12H2,1-2H3,(H2-,22,23,27,29);(H,5,6,7)/t13?,16-,17-,18-,20-,34?;/m1./s1.

What are the key properties of methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate?

methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate has a molecular weight of 645.50 g/mol, XLogP of 0.10, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate is sourced from PubChem (CID 138470204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).