2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C40H59N6O10P — CID 166627382

IUPAC2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCCCCCCCCOCCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO[P@@](=O)(N[C@H](C)C(=O)OCC(CC)CC)Oc1ccccc1
InChIInChI=1S/C40H59N6O10P/c1-5-8-9-10-11-12-13-17-23-51-24-22-35(47)54-36-33(55-40(27-41,37(36)48)34-21-20-32-38(42)43-28-44-46(32)34)26-53-57(50,56-31-18-15-14-16-19-31)45-29(4)39(49)52-25-30(6-2)7-3/h14-16,18-21,28-30,33,36-37,48H,5-13,17,22-26H2,1-4H3,(H,45,50)(H2,42,43,44)/t29-,33-,36-,37-,40+,57+/m1/s1
InChIKeyWNOPANLOORCZNI-PZQWHCARSA-N
MW814.92 g/mol
LogP6.41
Rot. Bonds26

About 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166627382) has the molecular formula C40H59N6O10P and a molecular weight of 814.92 g/mol. Its IUPAC name is 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID166627382
Molecular FormulaC40H59N6O10P
Molecular Weight814.92 g/mol
Exact Mass814.40
IUPAC Name2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCCCCCCCCOCCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO[P@@](=O)(N[C@H](C)C(=O)OCC(CC)CC)Oc1ccccc1
InChIInChI=1S/C40H59N6O10P/c1-5-8-9-10-11-12-13-17-23-51-24-22-35(47)54-36-33(55-40(27-41,37(36)48)34-21-20-32-38(42)43-28-44-46(32)34)26-53-57(50,56-31-18-15-14-16-19-31)45-29(4)39(49)52-25-30(6-2)7-3/h14-16,18-21,28-30,33,36-37,48H,5-13,17,22-26H2,1-4H3,(H,45,50)(H2,42,43,44)/t29-,33-,36-,37-,40+,57+/m1/s1
InChIKeyWNOPANLOORCZNI-PZQWHCARSA-N
XLogP6.41
TPSA218.85 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.92
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166627382) is 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCCCCCCCOCCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO[P@@](=O)(N[C@H](C)C(=O)OCC(CC)CC)Oc1ccccc1.
What is the InChIKey of 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is WNOPANLOORCZNI-PZQWHCARSA-N. The full InChI is InChI=1S/C40H59N6O10P/c1-5-8-9-10-11-12-13-17-23-51-24-22-35(47)54-36-33(55-40(27-41,37(36)48)34-21-20-32-38(42)43-28-44-46(32)34)26-53-57(50,56-31-18-15-14-16-19-31)45-29(4)39(49)52-25-30(6-2)7-3/h14-16,18-21,28-30,33,36-37,48H,5-13,17,22-26H2,1-4H3,(H,45,50)(H2,42,43,44)/t29-,33-,36-,37-,40+,57+/m1/s1.
What are the key properties of 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 814.92 g/mol, XLogP of 6.41, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(3-decoxypropanoyloxy)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166627382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).