2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H34FN4O7PS — CID 171756516

About 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 171756516) has the molecular formula C26H34FN4O7PS and a molecular weight of 596.62 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 171756516
• Molecular Formula: C26H34FN4O7PS
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.19
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)S[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O
• InChI: InChI=1S/C26H34FN4O7PS/c1-5-18(6-2)15-36-24(33)17(4)30-39(35,38-19-11-9-8-10-12-19)37-16-26(7-3)21(32)13-22(40-26)31-14-20(27)23(28)29-25(31)34/h3,8-12,14,17-18,21-22,32H,5-6,13,15-16H2,1-2,4H3,(H,30,35)(H2,28,29,34)/t17-,21-,22+,26+,39-/m0/s1
• InChIKey: IRUPEFWLTASATR-ZZEOAGHPSA-N
• XLogP: 3.49
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 171756516) is 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)S[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IRUPEFWLTASATR-ZZEOAGHPSA-N. The full InChI is InChI=1S/C26H34FN4O7PS/c1-5-18(6-2)15-36-24(33)17(4)30-39(35,38-19-11-9-8-10-12-19)37-16-26(7-3)21(32)13-22(40-26)31-14-20(27)23(28)29-25(31)34/h3,8-12,14,17-18,21-22,32H,5-6,13,15-16H2,1-2,4H3,(H,30,35)(H2,28,29,34)/t17-,21-,22+,26+,39-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 596.62 g/mol, XLogP of 3.49, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 171756516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).