3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H35FN5O8P — CID 174355667

About 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate

3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 174355667) has the molecular formula C27H35FN5O8P and a molecular weight of 607.58 g/mol. Its IUPAC name is 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174355667
• Molecular Formula: C27H35FN5O8P
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.22
• IUPAC Name: 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](N[P@](=O)(OC[C@@]12O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]1(O)C2F)Oc1ccccc1)C(=O)OCCC(C)(C)C
• InChI: InChI=1S/C27H35FN5O8P/c1-16(23(35)38-13-12-25(2,3)4)32-42(37,41-17-8-6-5-7-9-17)39-14-26-24(28)27(26,36)21(34)20(40-26)18-10-11-19-22(29)30-15-31-33(18)19/h5-11,15-16,20-21,24,34,36H,12-14H2,1-4H3,(H,32,37)(H2,29,30,31)/t16-,20-,21-,24?,26-,27+,42-/m0/s1
• InChIKey: DQBFPQYIMPXHOZ-JVNYCMBWSA-N
• XLogP: 2.73
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 174355667) is 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](N[P@](=O)(OC[C@@]12O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]1(O)C2F)Oc1ccccc1)C(=O)OCCC(C)(C)C.

What is the InChIKey of 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DQBFPQYIMPXHOZ-JVNYCMBWSA-N. The full InChI is InChI=1S/C27H35FN5O8P/c1-16(23(35)38-13-12-25(2,3)4)32-42(37,41-17-8-6-5-7-9-17)39-14-26-24(28)27(26,36)21(34)20(40-26)18-10-11-19-22(29)30-15-31-33(18)19/h5-11,15-16,20-21,24,34,36H,12-14H2,1-4H3,(H,32,37)(H2,29,30,31)/t16-,20-,21-,24?,26-,27+,42-/m0/s1.

What are the key properties of 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 607.58 g/mol, XLogP of 2.73, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutyl (2S)-2-[[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174355667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).