[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate

C42H55N6O11P — CID 177305109

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 177305109) has the molecular formula C42H55N6O11P and a molecular weight of 850.91 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 177305109
• Molecular Formula: C42H55N6O11P
• Molecular Weight: 850.91 g/mol
• Exact Mass: 850.37
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)(C)C)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO[P@@](=O)(N[C@H](C=O)CC(=O)OC1(C2CCCC2)CCCC1)Oc1ccccc1
• InChI: InChI=1S/C42H55N6O11P/c1-39(2,3)37(51)55-34-31(57-42(25-43,35(34)56-38(52)40(4,5)6)32-19-18-30-36(44)45-26-46-48(30)32)24-54-60(53,59-29-16-8-7-9-17-29)47-28(23-49)22-33(50)58-41(20-12-13-21-41)27-14-10-11-15-27/h7-9,16-19,23,26-28,31,34-35H,10-15,20-22,24H2,1-6H3,(H,47,53)(H2,44,45,46)/t28-,31+,34+,35+,42-,60-/m0/s1
• InChIKey: TYHRJIPXOYQJSK-DNJZSWMZSA-N
• XLogP: 6.14
• TPSA: 232.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.91
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate (CID 177305109) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)(C)C)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO[P@@](=O)(N[C@H](C=O)CC(=O)OC1(C2CCCC2)CCCC1)Oc1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is TYHRJIPXOYQJSK-DNJZSWMZSA-N. The full InChI is InChI=1S/C42H55N6O11P/c1-39(2,3)37(51)55-34-31(57-42(25-43,35(34)56-38(52)40(4,5)6)32-19-18-30-36(44)45-26-46-48(30)32)24-54-60(53,59-29-16-8-7-9-17-29)47-28(23-49)22-33(50)58-41(20-12-13-21-41)27-14-10-11-15-27/h7-9,16-19,23,26-28,31,34-35H,10-15,20-22,24H2,1-6H3,(H,47,53)(H2,44,45,46)/t28-,31+,34+,35+,42-,60-/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 850.91 g/mol, XLogP of 6.14, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-4-(1-cyclopentylcyclopentyl)oxy-1,4-dioxobutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 177305109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).