cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C50H58N12O16P2 — CID 167585325

About cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 167585325) has the molecular formula C50H58N12O16P2 and a molecular weight of 1145.03 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 167585325
• Molecular Formula: C50H58N12O16P2
• Molecular Weight: 1145.03 g/mol
• Exact Mass: 1144.36
• IUPAC Name: cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: [C-]#[N+][C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(CO[P@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/2C25H29N6O8P/c2*1-15(24(34)37-16-9-6-10-16)30-40(35,39-17-7-4-3-5-8-17)36-13-25(27-2)22(33)20(32)21(38-25)18-11-12-19-23(26)28-14-29-31(18)19/h2*3-5,7-8,11-12,14-16,20-22,32-33H,6,9-10,13H2,1H3,(H,30,35)(H2,26,28,29)/t15-,20-,21-,22-,25+,40+;15-,20-,21-,22-,25+,40-/m00/s1
• InChIKey: HSKYBJSFLHYHAL-QIBIDTHASA-N
• XLogP: 4.00
• TPSA: 368.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.03
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 167585325) is cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is [C-]#[N+][C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(CO[P@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HSKYBJSFLHYHAL-QIBIDTHASA-N. The full InChI is InChI=1S/2C25H29N6O8P/c2*1-15(24(34)37-16-9-6-10-16)30-40(35,39-17-7-4-3-5-8-17)36-13-25(27-2)22(33)20(32)21(38-25)18-11-12-19-23(26)28-14-29-31(18)19/h2*3-5,7-8,11-12,14-16,20-22,32-33H,6,9-10,13H2,1H3,(H,30,35)(H2,26,28,29)/t15-,20-,21-,22-,25+,40+;15-,20-,21-,22-,25+,40-/m00/s1.

What are the key properties of cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1145.03 g/mol, XLogP of 4.00, 20 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167585325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).