2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate

C27H33N6O8P — CID 156835609

About 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate

2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate (PubChem CID 156835609) has the molecular formula C27H33N6O8P and a molecular weight of 600.57 g/mol. Its IUPAC name is 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate.

Molecular Properties

• Compound Name: 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate
• PubChem CID: 156835609
• Molecular Formula: C27H33N6O8P
• Molecular Weight: 600.57 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate
• SMILES: N#C[C@]1(COP(=O)(NCCOC(=O)C2CCCCC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H33N6O8P/c28-15-27(24(35)22(34)23(40-27)20-11-12-21-25(29)30-17-31-33(20)21)16-39-42(37,41-19-9-5-2-6-10-19)32-13-14-38-26(36)18-7-3-1-4-8-18/h2,5-6,9-12,17-18,22-24,34-35H,1,3-4,7-8,13-14,16H2,(H,32,37)(H2,29,30,31)/t22-,23-,24-,27+,42?/m0/s1
• InChIKey: POZZYBDJAWSEGS-CMYVYFFUSA-N
• XLogP: 2.28
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate?

The IUPAC name of 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate (CID 156835609) is 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate.

What is the SMILES notation for 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate?

The canonical SMILES for 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate is N#C[C@]1(COP(=O)(NCCOC(=O)C2CCCCC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate?

The InChIKey is POZZYBDJAWSEGS-CMYVYFFUSA-N. The full InChI is InChI=1S/C27H33N6O8P/c28-15-27(24(35)22(34)23(40-27)20-11-12-21-25(29)30-17-31-33(20)21)16-39-42(37,41-19-9-5-2-6-10-19)32-13-14-38-26(36)18-7-3-1-4-8-18/h2,5-6,9-12,17-18,22-24,34-35H,1,3-4,7-8,13-14,16H2,(H,32,37)(H2,29,30,31)/t22-,23-,24-,27+,42?/m0/s1.

What are the key properties of 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate?

2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate has a molecular weight of 600.57 g/mol, XLogP of 2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 156835609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).