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

C31H33N3O9P+ — CID 147783238

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

benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 147783238) has the molecular formula C31H33N3O9P+ and a molecular weight of 622.59 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 147783238
• Molecular Formula: C31H33N3O9P+
• Molecular Weight: 622.59 g/mol
• Exact Mass: 622.19
• IUPAC Name: benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)C(O)C1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H32N3O9P/c1-20(31(38)40-18-21-9-3-2-4-10-21)33-44(39,43-25-15-7-12-22-11-5-6-14-24(22)25)41-19-26-27(35)28(36)30(42-26)34-16-8-13-23(17-34)29(32)37/h2-17,20,26-28,30,35-36H,18-19H2,1H3,(H2-,32,33,37,39)/p+1/t20-,26+,27?,28?,30+,44?/m0/s1
• InChIKey: CPVCNRBGFFREMM-RWZZHIIRSA-O
• XLogP: 2.77
• TPSA: 170.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.59
LogP ≤ 5	2.77
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 benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 147783238) is benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)C(O)C1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.

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

The InChIKey is CPVCNRBGFFREMM-RWZZHIIRSA-O. The full InChI is InChI=1S/C31H32N3O9P/c1-20(31(38)40-18-21-9-3-2-4-10-21)33-44(39,43-25-15-7-12-22-11-5-6-14-24(22)25)41-19-26-27(35)28(36)30(42-26)34-16-8-13-23(17-34)29(32)37/h2-17,20,26-28,30,35-36H,18-19H2,1H3,(H2-,32,33,37,39)/p+1/t20-,26+,27?,28?,30+,44?/m0/s1.

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

benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 622.59 g/mol, XLogP of 2.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 147783238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).