2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

C54H70N12O16P2 — CID 167604773

About 2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 167604773) has the molecular formula C54H70N12O16P2 and a molecular weight of 1205.17 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 167604773
• Molecular Formula: C54H70N12O16P2
• Molecular Weight: 1205.17 g/mol
• Exact Mass: 1204.45
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(O[P@@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc1ccccc1)[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.CC(O[P@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc1ccccc1)[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/2C27H35N6O8P/c2*1-16(25(36)38-14-26(3,4)5)32-42(37,41-18-9-7-6-8-10-18)40-17(2)27(13-28)23(35)21(34)22(39-27)19-11-12-20-24(29)30-15-31-33(19)20/h2*6-12,15-17,21-23,34-35H,14H2,1-5H3,(H,32,37)(H2,29,30,31)/t16-,17?,21-,22-,23-,27+,42+;16-,17?,21-,22-,23-,27+,42-/m00/s1
• InChIKey: KFQMMCZECPAGEH-IAJFNRJXSA-N
• XLogP: 5.05
• TPSA: 407.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1205.17
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 167604773) is 2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is CC(O[P@@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc1ccccc1)[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.CC(O[P@](=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc1ccccc1)[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

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

The InChIKey is KFQMMCZECPAGEH-IAJFNRJXSA-N. The full InChI is InChI=1S/2C27H35N6O8P/c2*1-16(25(36)38-14-26(3,4)5)32-42(37,41-18-9-7-6-8-10-18)40-17(2)27(13-28)23(35)21(34)22(39-27)19-11-12-20-24(29)30-15-31-33(19)20/h2*6-12,15-17,21-23,34-35H,14H2,1-5H3,(H,32,37)(H2,29,30,31)/t16-,17?,21-,22-,23-,27+,42+;16-,17?,21-,22-,23-,27+,42-/m00/s1.

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

2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1205.17 g/mol, XLogP of 5.05, 20 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[1-[(2S,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167604773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).