2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C39H49N6O10P — CID 166914008

About 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 166914008) has the molecular formula C39H49N6O10P and a molecular weight of 792.83 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 166914008
• Molecular Formula: C39H49N6O10P
• Molecular Weight: 792.83 g/mol
• Exact Mass: 792.32
• IUPAC Name: 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/C39H49N6O10P/c1-9-26(10-2)19-50-37(48)23(3)44-56(49,55-31-17-15-29(38(6,7)8)27-13-11-12-14-28(27)31)51-20-32-34(52-24(4)46)35(53-25(5)47)39(21-40,54-32)33-18-16-30-36(41)42-22-43-45(30)33/h11-18,22-23,26,32,34-35H,9-10,19-20H2,1-8H3,(H,44,49)(H2,41,42,43)/t23-,32+,34+,35+,39-,56?/m0/s1
• InChIKey: GMKYLMGNCAEMQE-JIDXUNILSA-N
• XLogP: 5.90
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.83
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 166914008) is 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O)Oc1ccc(C(C)(C)C)c2ccccc12.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is GMKYLMGNCAEMQE-JIDXUNILSA-N. The full InChI is InChI=1S/C39H49N6O10P/c1-9-26(10-2)19-50-37(48)23(3)44-56(49,55-31-17-15-29(38(6,7)8)27-13-11-12-14-28(27)31)51-20-32-34(52-24(4)46)35(53-25(5)47)39(21-40,54-32)33-18-16-30-36(41)42-22-43-45(30)33/h11-18,22-23,26,32,34-35H,9-10,19-20H2,1-8H3,(H,44,49)(H2,41,42,43)/t23-,32+,34+,35+,39-,56?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 792.83 g/mol, XLogP of 5.90, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[(4-tert-butylnaphthalen-1-yl)oxy-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 166914008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).