[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C40H55N6O10P — CID 167342605

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 167342605) has the molecular formula C40H55N6O10P and a molecular weight of 810.89 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 167342605
• Molecular Formula: C40H55N6O10P
• Molecular Weight: 810.89 g/mol
• Exact Mass: 810.37
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@@H](C)C(=O)OCC1CCCCC1)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C40H55N6O10P/c1-24(2)36(47)53-33-31(55-40(22-41,34(33)54-37(48)25(3)4)32-19-18-30-35(42)43-23-44-46(30)32)21-52-57(50,56-29-16-14-28(15-17-29)39(6,7)8)45-26(5)38(49)51-20-27-12-10-9-11-13-27/h14-19,23-27,31,33-34H,9-13,20-21H2,1-8H3,(H,45,50)(H2,42,43,44)/t26-,31+,33+,34+,40-,57?/m0/s1
• InChIKey: POLITXCPABMVRR-DSACOVRQSA-N
• XLogP: 6.17
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.89
LogP ≤ 5	6.17
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 [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 167342605) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@@H](C)C(=O)OCC1CCCCC1)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is POLITXCPABMVRR-DSACOVRQSA-N. The full InChI is InChI=1S/C40H55N6O10P/c1-24(2)36(47)53-33-31(55-40(22-41,34(33)54-37(48)25(3)4)32-19-18-30-35(42)43-23-44-46(30)32)21-52-57(50,56-29-16-14-28(15-17-29)39(6,7)8)45-26(5)38(49)51-20-27-12-10-9-11-13-27/h14-19,23-27,31,33-34H,9-13,20-21H2,1-8H3,(H,45,50)(H2,42,43,44)/t26-,31+,33+,34+,40-,57?/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 810.89 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 15 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)-2-[[(4-tert-butylphenoxy)-[[(2S)-1-(cyclohexylmethoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-5-cyano-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 167342605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).