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

C30H33N6O10P — CID 170234720

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

cyclobutylmethyl (2S)-2-[[[(1R,3S,4S,5R)-4,5-diacetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170234720) has the molecular formula C30H33N6O10P and a molecular weight of 668.60 g/mol. Its IUPAC name is cyclobutylmethyl (2S)-2-[[[(1R,3S,4S,5R)-4,5-diacetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutylmethyl (2S)-2-[[[(1R,3S,4S,5R)-4,5-diacetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170234720
• Molecular Formula: C30H33N6O10P
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.20
• IUPAC Name: cyclobutylmethyl (2S)-2-[[[(1R,3S,4S,5R)-4,5-diacetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@]2(C#N)C(O[P@](=O)(N[C@@H](C)C(=O)OCC3CCC3)Oc3ccccc3)[C@]12OC(C)=O
• InChI: InChI=1S/C30H33N6O10P/c1-17(27(39)41-14-20-8-7-9-20)35-47(40,45-21-10-5-4-6-11-21)46-28-29(15-31)30(28,43-19(3)38)25(42-18(2)37)24(44-29)22-12-13-23-26(32)33-16-34-36(22)23/h4-6,10-13,16-17,20,24-25,28H,7-9,14H2,1-3H3,(H,35,40)(H2,32,33,34)/t17-,24-,25-,28?,29+,30+,47-/m0/s1
• InChIKey: LCDWGIAOCLGTBX-VSGDHULHSA-N
• XLogP: 2.79
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.60
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of cyclobutylmethyl (2S)-2-[[[(1R,3S,4S,5R)-4,5-diacetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 170234720) is cyclobutylmethyl (2S)-2-[[[(1R,3S,4S,5R)-4,5-diacetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclobutylmethyl (2S)-2-[[[(1R,3S,4S,5R)-4,5-diacetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is CC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@]2(C#N)C(O[P@](=O)(N[C@@H](C)C(=O)OCC3CCC3)Oc3ccccc3)[C@]12OC(C)=O.

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

The InChIKey is LCDWGIAOCLGTBX-VSGDHULHSA-N. The full InChI is InChI=1S/C30H33N6O10P/c1-17(27(39)41-14-20-8-7-9-20)35-47(40,45-21-10-5-4-6-11-21)46-28-29(15-31)30(28,43-19(3)38)25(42-18(2)37)24(44-29)22-12-13-23-26(32)33-16-34-36(22)23/h4-6,10-13,16-17,20,24-25,28H,7-9,14H2,1-3H3,(H,35,40)(H2,32,33,34)/t17-,24-,25-,28?,29+,30+,47-/m0/s1.

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

cyclobutylmethyl (2S)-2-[[[(1R,3S,4S,5R)-4,5-diacetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 668.60 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylmethyl (2S)-2-[[[(1R,3S,4S,5R)-4,5-diacetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170234720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).