benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate

C29H34N2O9P+ — CID 130187462

About benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 130187462) has the molecular formula C29H34N2O9P+ and a molecular weight of 585.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 130187462
• Molecular Formula: C29H34N2O9P+
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.20
• IUPAC Name: benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
• SMILES: CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccc(C)cc3)C(O)[C@@H]2O)c1
• InChI: InChI=1S/C29H34N2O9P/c1-19-11-13-24(14-12-19)40-41(36,30-20(2)29(35)37-17-22-8-5-4-6-9-22)38-18-25-26(33)27(34)28(39-25)31-15-7-10-23(16-31)21(3)32/h4-16,20,25-28,33-34H,17-18H2,1-3H3,(H,30,36)/q+1/t20-,25+,26?,27-,28+,41?/m0/s1
• InChIKey: OOZVPUZRPQTWCM-MSAIHZCSSA-N
• XLogP: 3.03
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	3.03
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 benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate (CID 130187462) is benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccc(C)cc3)C(O)[C@@H]2O)c1.

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

The InChIKey is OOZVPUZRPQTWCM-MSAIHZCSSA-N. The full InChI is InChI=1S/C29H34N2O9P/c1-19-11-13-24(14-12-19)40-41(36,30-20(2)29(35)37-17-22-8-5-4-6-9-22)38-18-25-26(33)27(34)28(39-25)31-15-7-10-23(16-31)21(3)32/h4-16,20,25-28,33-34H,17-18H2,1-3H3,(H,30,36)/q+1/t20-,25+,26?,27-,28+,41?/m0/s1.

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

benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 585.57 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 130187462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).