[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate

C26H33N5O7 — CID 166530960

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate (PubChem CID 166530960) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate
• PubChem CID: 166530960
• Molecular Formula: C26H33N5O7
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.24
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate
• SMILES: CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COC(=O)C(C)(C)C1CCCCC1
• InChI: InChI=1S/C26H33N5O7/c1-15(32)36-21-19(12-35-24(34)25(3,4)17-8-6-5-7-9-17)38-26(13-27,22(21)37-16(2)33)20-11-10-18-23(28)29-14-30-31(18)20/h10-11,14,17,19,21-22H,5-9,12H2,1-4H3,(H2,28,29,30)/t19-,21-,22-,26+/m1/s1
• InChIKey: RNOXLPXZCZHBRI-XTOGBABISA-N
• XLogP: 2.44
• TPSA: 168.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate (CID 166530960) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COC(=O)C(C)(C)C1CCCCC1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate?

The InChIKey is RNOXLPXZCZHBRI-XTOGBABISA-N. The full InChI is InChI=1S/C26H33N5O7/c1-15(32)36-21-19(12-35-24(34)25(3,4)17-8-6-5-7-9-17)38-26(13-27,22(21)37-16(2)33)20-11-10-18-23(28)29-14-30-31(18)20/h10-11,14,17,19,21-22H,5-9,12H2,1-4H3,(H2,28,29,30)/t19-,21-,22-,26+/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate has a molecular weight of 527.58 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate is sourced from PubChem (CID 166530960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).