dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

C36H43N6O12P — CID 177305130

About dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (PubChem CID 177305130) has the molecular formula C36H43N6O12P and a molecular weight of 782.74 g/mol. Its IUPAC name is dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

• Compound Name: dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• PubChem CID: 177305130
• Molecular Formula: C36H43N6O12P
• Molecular Weight: 782.74 g/mol
• Exact Mass: 782.27
• IUPAC Name: dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• SMILES: CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@@H](CC(=O)OC1CCC1)C(=O)OC1CCC1)Oc1ccccc1
• InChI: InChI=1S/C36H43N6O12P/c1-3-29(43)51-32-27(53-36(20-37,33(32)52-30(44)4-2)28-17-16-26-34(38)39-21-40-42(26)28)19-48-55(47,54-24-10-6-5-7-11-24)41-25(35(46)50-23-14-9-15-23)18-31(45)49-22-12-8-13-22/h5-7,10-11,16-17,21-23,25,27,32-33H,3-4,8-9,12-15,18-19H2,1-2H3,(H,41,47)(H2,38,39,40)/t25-,27+,32+,33+,36-,55?/m0/s1
• InChIKey: XEZKCXSASLEGKX-LHEQFHCTSA-N
• XLogP: 3.82
• TPSA: 241.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.74
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The IUPAC name of dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (CID 177305130) is dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

What is the SMILES notation for dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The canonical SMILES for dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1COP(=O)(N[C@@H](CC(=O)OC1CCC1)C(=O)OC1CCC1)Oc1ccccc1.

What is the InChIKey of dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The InChIKey is XEZKCXSASLEGKX-LHEQFHCTSA-N. The full InChI is InChI=1S/C36H43N6O12P/c1-3-29(43)51-32-27(53-36(20-37,33(32)52-30(44)4-2)28-17-16-26-34(38)39-21-40-42(26)28)19-48-55(47,54-24-10-6-5-7-11-24)41-25(35(46)50-23-14-9-15-23)18-31(45)49-22-12-8-13-22/h5-7,10-11,16-17,21-23,25,27,32-33H,3-4,8-9,12-15,18-19H2,1-2H3,(H,41,47)(H2,38,39,40)/t25-,27+,32+,33+,36-,55?/m0/s1.

What are the key properties of dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 782.74 g/mol, XLogP of 3.82, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 177305130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).