cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H37N6O10P — CID 166740906

About cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166740906) has the molecular formula C31H37N6O10P and a molecular weight of 684.64 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166740906
• Molecular Formula: C31H37N6O10P
• Molecular Weight: 684.64 g/mol
• Exact Mass: 684.23
• IUPAC Name: cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(=O)O[C@@H]1[C@@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)OC[C@]1(OC(=O)CC)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C31H37N6O10P/c1-4-25(38)45-29-30(16-32,42-18-31(29,46-26(39)5-2)24-15-14-23-27(33)34-19-35-37(23)24)17-43-48(41,47-22-10-7-6-8-11-22)36-20(3)28(40)44-21-12-9-13-21/h6-8,10-11,14-15,19-21,29H,4-5,9,12-13,17-18H2,1-3H3,(H,36,41)(H2,33,34,35)/t20-,29+,30+,31-,48?/m0/s1
• InChIKey: FZVKMAHPFTYOBE-APLMTEFTSA-N
• XLogP: 3.35
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.64
LogP ≤ 5	3.35
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 cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166740906) is cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@@H]1[C@@](C#N)(COP(=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)OC[C@]1(OC(=O)CC)c1ccc2c(N)ncnn12.

What is the InChIKey of cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is FZVKMAHPFTYOBE-APLMTEFTSA-N. The full InChI is InChI=1S/C31H37N6O10P/c1-4-25(38)45-29-30(16-32,42-18-31(29,46-26(39)5-2)24-15-14-23-27(33)34-19-35-37(23)24)17-43-48(41,47-22-10-7-6-8-11-22)36-20(3)28(40)44-21-12-9-13-21/h6-8,10-11,14-15,19-21,29H,4-5,9,12-13,17-18H2,1-3H3,(H,36,41)(H2,33,34,35)/t20-,29+,30+,31-,48?/m0/s1.

What are the key properties of cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 684.64 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166740906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).