cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

C26H29N6O8P — CID 147561681

About cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 147561681) has the molecular formula C26H29N6O8P and a molecular weight of 584.53 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 147561681
• Molecular Formula: C26H29N6O8P
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.18
• IUPAC Name: cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(Oc1ccccc1)O[C@@H]1C[C@@]12O[C@@](C#N)(c1ccc3c(N)ncnn13)[C@H](O)[C@@H]2O)C(=O)OC1CCC1
• InChI: InChI=1S/C26H29N6O8P/c1-15(24(35)37-16-8-5-9-16)31-41(36,38-17-6-3-2-4-7-17)39-20-12-25(20)21(33)22(34)26(13-27,40-25)19-11-10-18-23(28)29-14-30-32(18)19/h2-4,6-7,10-11,14-16,20-22,33-34H,5,8-9,12H2,1H3,(H,31,36)(H2,28,29,30)/t15-,20+,21-,22+,25+,26-,41?/m0/s1
• InChIKey: FSTOBRVXFUAGMP-HWMTUVBQSA-N
• XLogP: 1.57
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	1.57
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 cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 147561681) is cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1ccccc1)O[C@@H]1C[C@@]12O[C@@](C#N)(c1ccc3c(N)ncnn13)[C@H](O)[C@@H]2O)C(=O)OC1CCC1.

What is the InChIKey of cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is FSTOBRVXFUAGMP-HWMTUVBQSA-N. The full InChI is InChI=1S/C26H29N6O8P/c1-15(24(35)37-16-8-5-9-16)31-41(36,38-17-6-3-2-4-7-17)39-20-12-25(20)21(33)22(34)26(13-27,40-25)19-11-10-18-23(28)29-14-30-32(18)19/h2-4,6-7,10-11,14-16,20-22,33-34H,5,8-9,12H2,1H3,(H,31,36)(H2,28,29,30)/t15-,20+,21-,22+,25+,26-,41?/m0/s1.

What are the key properties of cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 584.53 g/mol, XLogP of 1.57, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2S)-2-[[[(2R,3S,5R,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-6,7-dihydroxy-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 147561681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).