[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate

C41H61N6O9PS — CID 166636356

About [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate (PubChem CID 166636356) has the molecular formula C41H61N6O9PS and a molecular weight of 845.01 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate
• PubChem CID: 166636356
• Molecular Formula: C41H61N6O9PS
• Molecular Weight: 845.01 g/mol
• Exact Mass: 844.40
• IUPAC Name: [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate
• SMILES: CCSCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@]1(C#N)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C41H61N6O9PS/c1-5-31(6-2)26-52-40(50)30(4)46-57(51,56-32-20-16-15-17-21-32)53-27-34-37(49)38(41(28-42,55-34)35-24-23-33-39(43)44-29-45-47(33)35)54-36(48)22-18-13-11-9-8-10-12-14-19-25-58-7-3/h15-17,20-21,23-24,29-31,34,37-38,49H,5-14,18-19,22,25-27H2,1-4H3,(H,46,51)(H2,43,44,45)/t30-,34-,37-,38-,41+,57+/m1/s1
• InChIKey: KGIUWJHXMYESLB-XYIQKVFMSA-N
• XLogP: 7.52
• TPSA: 209.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.01
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate?

The IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate (CID 166636356) is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate is CCSCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@]1(C#N)c1ccc2c(N)ncnn12.

What is the InChIKey of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate?

The InChIKey is KGIUWJHXMYESLB-XYIQKVFMSA-N. The full InChI is InChI=1S/C41H61N6O9PS/c1-5-31(6-2)26-52-40(50)30(4)46-57(51,56-32-20-16-15-17-21-32)53-27-34-37(49)38(41(28-42,55-34)35-24-23-33-39(43)44-29-45-47(33)35)54-36(48)22-18-13-11-9-8-10-12-14-19-25-58-7-3/h15-17,20-21,23-24,29-31,34,37-38,49H,5-14,18-19,22,25-27H2,1-4H3,(H,46,51)(H2,43,44,45)/t30-,34-,37-,38-,41+,57+/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate?

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate has a molecular weight of 845.01 g/mol, XLogP of 7.52, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-5-[[[[(2R)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 12-ethylsulfanyldodecanoate is sourced from PubChem (CID 166636356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).