2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate

C28H38N5O6P — CID 170220144

About 2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate

2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate (PubChem CID 170220144) has the molecular formula C28H38N5O6P and a molecular weight of 571.62 g/mol. Its IUPAC name is 2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate.

Molecular Properties

• Compound Name: 2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate
• PubChem CID: 170220144
• Molecular Formula: C28H38N5O6P
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.26
• IUPAC Name: 2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate
• SMILES: C[C@]1(CP(=O)(NCCOC(=O)C2CCCCC2)Oc2ccccc2)C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C28H38N5O6P/c1-28(16-21(24(34)25(28)35)22-12-13-23-26(29)30-18-31-33(22)23)17-40(37,39-20-10-6-3-7-11-20)32-14-15-38-27(36)19-8-4-2-5-9-19/h3,6-7,10-13,18-19,21,24-25,34-35H,2,4-5,8-9,14-17H2,1H3,(H,32,37)(H2,29,30,31)/t21-,24-,25-,28+,40?/m0/s1
• InChIKey: CYLSNMJWSHNCJP-IQBZRMMVSA-N
• XLogP: 3.51
• TPSA: 161.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate?

The IUPAC name of 2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate (CID 170220144) is 2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate.

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

The canonical SMILES for 2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate is C[C@]1(CP(=O)(NCCOC(=O)C2CCCCC2)Oc2ccccc2)C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate?

The InChIKey is CYLSNMJWSHNCJP-IQBZRMMVSA-N. The full InChI is InChI=1S/C28H38N5O6P/c1-28(16-21(24(34)25(28)35)22-12-13-23-26(29)30-18-31-33(22)23)17-40(37,39-20-10-6-3-7-11-20)32-14-15-38-27(36)19-8-4-2-5-9-19/h3,6-7,10-13,18-19,21,24-25,34-35H,2,4-5,8-9,14-17H2,1H3,(H,32,37)(H2,29,30,31)/t21-,24-,25-,28+,40?/m0/s1.

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

2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate has a molecular weight of 571.62 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1S,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]methyl-phenoxyphosphoryl]amino]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 170220144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).