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

C25H35N3O9P+ — CID 126555051

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

2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126555051) has the molecular formula C25H35N3O9P+ and a molecular weight of 552.54 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126555051
• Molecular Formula: C25H35N3O9P+
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.21
• IUPAC Name: 2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C25H34N3O9P/c1-16(24(32)34-15-25(2,3)4)27-38(33,37-18-10-6-5-7-11-18)35-14-19-20(29)21(30)23(36-19)28-12-8-9-17(13-28)22(26)31/h5-13,16,19-21,23,29-30H,14-15H2,1-4H3,(H2-,26,27,31,33)/p+1/t16?,19?,20-,21-,23-,38?/m1/s1
• InChIKey: CTRXDIZAXINUIN-CLXPIDEJSA-O
• XLogP: 1.46
• TPSA: 170.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	1.46
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 2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126555051) is 2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC(C)(C)C.

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

The InChIKey is CTRXDIZAXINUIN-CLXPIDEJSA-O. The full InChI is InChI=1S/C25H34N3O9P/c1-16(24(32)34-15-25(2,3)4)27-38(33,37-18-10-6-5-7-11-18)35-14-19-20(29)21(30)23(36-19)28-12-8-9-17(13-28)22(26)31/h5-13,16,19-21,23,29-30H,14-15H2,1-4H3,(H2-,26,27,31,33)/p+1/t16?,19?,20-,21-,23-,38?/m1/s1.

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

2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 552.54 g/mol, XLogP of 1.46, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126555051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).