cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C69H92N12O17P2 — CID 167533159

About cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 167533159) has the molecular formula C69H92N12O17P2 and a molecular weight of 1423.51 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 167533159
• Molecular Formula: C69H92N12O17P2
• Molecular Weight: 1423.51 g/mol
• Exact Mass: 1422.62
• IUPAC Name: cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCCCCCCCCCC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OC4CCCCC4)Oc4ccccc4)[C@@H](O)[C@H]3O)ccc12.C[C@H](N[P@](=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C39H55N6O9P.C30H37N6O8P/c1-3-4-5-6-7-8-9-10-17-22-33(46)43-37-32-24-23-31(45(32)42-27-41-37)35-34(47)36(48)39(25-40,53-35)26-51-55(50,54-30-20-15-12-16-21-30)44-28(2)38(49)52-29-18-13-11-14-19-29;1-19(28(37)40-20-10-6-4-7-11-20)35-45(38,44-21-12-8-5-9-13-21)39-17-30(16-31)26-25(41-29(2,3)43-26)24(42-30)22-14-15-23-27(32)33-18-34-36(22)23/h12,15-16,20-21,23-24,27-29,34-36,47-48H,3-11,13-14,17-19,22,26H2,1-2H3,(H,44,50)(H,41,42,43,46);5,8-9,12-15,18-20,24-26H,4,6-7,10-11,17H2,1-3H3,(H,35,38)(H2,32,33,34)/t28-,34-,35-,36-,39+,55-;19-,24-,25-,26-,30+,45-/m00/s1
• InChIKey: AFXWKVOHTFQVJY-GICWUPJQSA-N
• XLogP: 10.92
• TPSA: 388.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1423.51
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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 cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 167533159) is cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCCCCCCCCC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OC4CCCCC4)Oc4ccccc4)[C@@H](O)[C@H]3O)ccc12.C[C@H](N[P@](=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is AFXWKVOHTFQVJY-GICWUPJQSA-N. The full InChI is InChI=1S/C39H55N6O9P.C30H37N6O8P/c1-3-4-5-6-7-8-9-10-17-22-33(46)43-37-32-24-23-31(45(32)42-27-41-37)35-34(47)36(48)39(25-40,53-35)26-51-55(50,54-30-20-15-12-16-21-30)44-28(2)38(49)52-29-18-13-11-14-19-29;1-19(28(37)40-20-10-6-4-7-11-20)35-45(38,44-21-12-8-5-9-13-21)39-17-30(16-31)26-25(41-29(2,3)43-26)24(42-30)22-14-15-23-27(32)33-18-34-36(22)23/h12,15-16,20-21,23-24,27-29,34-36,47-48H,3-11,13-14,17-19,22,26H2,1-2H3,(H,44,50)(H,41,42,43,46);5,8-9,12-15,18-20,24-26H,4,6-7,10-11,17H2,1-3H3,(H,35,38)(H2,32,33,34)/t28-,34-,35-,36-,39+,55-;19-,24-,25-,26-,30+,45-/m00/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1423.51 g/mol, XLogP of 10.92, 31 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-[4-(dodecanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167533159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).