2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H33N4O10P — CID 164541213

About 2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 164541213) has the molecular formula C23H33N4O10P and a molecular weight of 556.51 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 164541213
• Molecular Formula: C23H33N4O10P
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(O)C1O)Oc1ccccc1
• InChI: InChI=1S/C23H33N4O10P/c1-4-15(5-2)12-34-22(31)14(3)26-38(33,37-16-9-7-6-8-10-16)35-13-17-19(29)20(30)21(36-17)27-23(32)25-18(28)11-24-27/h6-11,14-15,17,19-21,29-30H,4-5,12-13H2,1-3H3,(H,26,33)(H,25,28,32)/t14-,17+,19?,20?,21+,38?/m0/s1
• InChIKey: HDFBLPBHPHIKAT-IKUZRBPFSA-N
• XLogP: 0.71
• TPSA: 191.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 164541213) is 2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(O)C1O)Oc1ccccc1.

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

The InChIKey is HDFBLPBHPHIKAT-IKUZRBPFSA-N. The full InChI is InChI=1S/C23H33N4O10P/c1-4-15(5-2)12-34-22(31)14(3)26-38(33,37-16-9-7-6-8-10-16)35-13-17-19(29)20(30)21(36-17)27-23(32)25-18(28)11-24-27/h6-11,14-15,17,19-21,29-30H,4-5,12-13H2,1-3H3,(H,26,33)(H,25,28,32)/t14-,17+,19?,20?,21+,38?/m0/s1.

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

2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 556.51 g/mol, XLogP of 0.71, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 164541213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).