propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H35N3O9P+ — CID 157417247

About propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 157417247) has the molecular formula C26H35N3O9P+ and a molecular weight of 564.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 157417247
• Molecular Formula: C26H35N3O9P+
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1
• InChI: InChI=1S/C26H34N3O9P/c1-16(2)35-26(32)18(4)28-39(33,38-21-11-7-6-8-12-21)34-15-22-17(3)23(36-19(5)30)25(37-22)29-13-9-10-20(14-29)24(27)31/h6-14,16-18,22-23,25H,15H2,1-5H3,(H2-,27,28,31,33)/p+1/t17-,18+,22-,23-,25-,39?/m1/s1
• InChIKey: IQAGEMLHMCULOT-BZIUNPGESA-O
• XLogP: 2.67
• TPSA: 156.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
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 propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 157417247) is propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IQAGEMLHMCULOT-BZIUNPGESA-O. The full InChI is InChI=1S/C26H34N3O9P/c1-16(2)35-26(32)18(4)28-39(33,38-21-11-7-6-8-12-21)34-15-22-17(3)23(36-19(5)30)25(37-22)29-13-9-10-20(14-29)24(27)31/h6-14,16-18,22-23,25H,15H2,1-5H3,(H2-,27,28,31,33)/p+1/t17-,18+,22-,23-,25-,39?/m1/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 564.55 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 157417247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).