[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate

C23H31N5O7 — CID 166530782

About [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate (PubChem CID 166530782) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate
• PubChem CID: 166530782
• Molecular Formula: C23H31N5O7
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.22
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate
• SMILES: CCCCCOC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C23H31N5O7/c1-4-5-6-9-33-22(32)27-21-15-7-8-17(28(15)26-13-25-21)23(12-24)20(31)19(30)16(35-23)11-34-18(29)10-14(2)3/h7-8,13-14,16,19-20,30-31H,4-6,9-11H2,1-3H3,(H,25,26,27,32)/t16-,19-,20-,23+/m1/s1
• InChIKey: ACHAGIUOIBGNPY-NNHNJENNSA-N
• XLogP: 1.90
• TPSA: 168.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate (CID 166530782) is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate is CCCCCOC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@H]3O)ccc12.

What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate?

The InChIKey is ACHAGIUOIBGNPY-NNHNJENNSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-4-5-6-9-33-22(32)27-21-15-7-8-17(28(15)26-13-25-21)23(12-24)20(31)19(30)16(35-23)11-34-18(29)10-14(2)3/h7-8,13-14,16,19-20,30-31H,4-6,9-11H2,1-3H3,(H,25,26,27,32)/t16-,19-,20-,23+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate?

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate has a molecular weight of 489.53 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 166530782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).