2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate

C23H34N6O6 — CID 170217659

About 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate

2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate (PubChem CID 170217659) has the molecular formula C23H34N6O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate
• PubChem CID: 170217659
• Molecular Formula: C23H34N6O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.25
• IUPAC Name: 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate
• SMILES: CCC(CC)COC(=O)[C@H](CC)NCOC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H34N6O6/c1-4-14(5-2)9-34-22(32)15(6-3)27-13-33-11-23(10-24)20(31)18(30)19(35-23)16-7-8-17-21(25)26-12-28-29(16)17/h7-8,12,14-15,18-20,27,30-31H,4-6,9,11,13H2,1-3H3,(H2,25,26,28)/t15-,18-,19-,20-,23+/m0/s1
• InChIKey: WPGSRDRATRIXQN-SDUJRDBPSA-N
• XLogP: 0.69
• TPSA: 177.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate (CID 170217659) is 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate is CCC(CC)COC(=O)[C@H](CC)NCOC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate?

The InChIKey is WPGSRDRATRIXQN-SDUJRDBPSA-N. The full InChI is InChI=1S/C23H34N6O6/c1-4-14(5-2)9-34-22(32)15(6-3)27-13-33-11-23(10-24)20(31)18(30)19(35-23)16-7-8-17-21(25)26-12-28-29(16)17/h7-8,12,14-15,18-20,27,30-31H,4-6,9,11,13H2,1-3H3,(H2,25,26,28)/t15-,18-,19-,20-,23+/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate?

2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate has a molecular weight of 490.56 g/mol, XLogP of 0.69, 12 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,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate is sourced from PubChem (CID 170217659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).