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

C25H31FN5O9P — CID 174357737

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

[(2S)-2-methoxypropyl] (2S)-2-[[[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 174357737) has the molecular formula C25H31FN5O9P and a molecular weight of 595.52 g/mol. Its IUPAC name is [(2S)-2-methoxypropyl] (2S)-2-[[[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-2-methoxypropyl] (2S)-2-[[[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174357737
• Molecular Formula: C25H31FN5O9P
• Molecular Weight: 595.52 g/mol
• Exact Mass: 595.18
• IUPAC Name: [(2S)-2-methoxypropyl] (2S)-2-[[[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CO[C@@H](C)COC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H]1[C@]2(O)[C@@H](O)[C@@H](c3ccc4c(N)ncnn34)O[C@]12CF
• InChI: InChI=1S/C25H31FN5O9P/c1-14(36-3)11-37-22(33)15(2)30-41(35,39-16-7-5-4-6-8-16)40-23-24(12-26)25(23,34)20(32)19(38-24)17-9-10-18-21(27)28-13-29-31(17)18/h4-10,13-15,19-20,23,32,34H,11-12H2,1-3H3,(H,30,35)(H2,27,28,29)/t14-,15-,19+,20-,23+,24+,25+,41+/m0/s1
• InChIKey: JFNOCMURDSJKCS-SAFPTJQDSA-N
• XLogP: 1.33
• TPSA: 188.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-methoxypropyl] (2S)-2-[[[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 174357737) is [(2S)-2-methoxypropyl] (2S)-2-[[[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for [(2S)-2-methoxypropyl] (2S)-2-[[[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CO[C@@H](C)COC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)O[C@H]1[C@]2(O)[C@@H](O)[C@@H](c3ccc4c(N)ncnn34)O[C@]12CF.

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

The InChIKey is JFNOCMURDSJKCS-SAFPTJQDSA-N. The full InChI is InChI=1S/C25H31FN5O9P/c1-14(36-3)11-37-22(33)15(2)30-41(35,39-16-7-5-4-6-8-16)40-23-24(12-26)25(23,34)20(32)19(38-24)17-9-10-18-21(27)28-13-29-31(17)18/h4-10,13-15,19-20,23,32,34H,11-12H2,1-3H3,(H,30,35)(H2,27,28,29)/t14-,15-,19+,20-,23+,24+,25+,41+/m0/s1.

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

[(2S)-2-methoxypropyl] (2S)-2-[[[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 595.52 g/mol, XLogP of 1.33, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methoxypropyl] (2S)-2-[[[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-(fluoromethyl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174357737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).