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

C30H38N2O9P+ — CID 157083623

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

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 157083623) has the molecular formula C30H38N2O9P+ and a molecular weight of 601.61 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 157083623
• Molecular Formula: C30H38N2O9P+
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.23
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3cccc4ccccc34)[C@H](O)C2O)c1
• InChI: InChI=1S/C30H38N2O9P/c1-19(29(36)38-18-30(3,4)5)31-42(37,41-24-14-8-11-21-10-6-7-13-23(21)24)39-17-25-26(34)27(35)28(40-25)32-15-9-12-22(16-32)20(2)33/h6-16,19,25-28,34-35H,17-18H2,1-5H3,(H,31,37)/q+1/t19-,25+,26-,27?,28+,42?/m0/s1
• InChIKey: ADDNFXKJHKTOKM-OUMAAFBRSA-N
• XLogP: 3.72
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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 (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 157083623) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc3cccc4ccccc34)[C@H](O)C2O)c1.

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

The InChIKey is ADDNFXKJHKTOKM-OUMAAFBRSA-N. The full InChI is InChI=1S/C30H38N2O9P/c1-19(29(36)38-18-30(3,4)5)31-42(37,41-24-14-8-11-21-10-6-7-13-23(21)24)39-17-25-26(34)27(35)28(40-25)32-15-9-12-22(16-32)20(2)33/h6-16,19,25-28,34-35H,17-18H2,1-5H3,(H,31,37)/q+1/t19-,25+,26-,27?,28+,42?/m0/s1.

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

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 601.61 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 157083623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).