oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C35H43N6O12P — CID 166731819

About oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166731819) has the molecular formula C35H43N6O12P and a molecular weight of 770.73 g/mol. Its IUPAC name is oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166731819
• Molecular Formula: C35H43N6O12P
• Molecular Weight: 770.73 g/mol
• Exact Mass: 770.27
• IUPAC Name: oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(COP(=O)(NC(C)C(=O)OC4CCOCC4)Oc4ccccc4)[C@@H](OC(=O)CC)[C@H]3OC(=O)CC)ccc12
• InChI: InChI=1S/C35H43N6O12P/c1-5-27(42)39-33-26-14-13-25(41(26)38-21-37-33)30-31(50-28(43)6-2)32(51-29(44)7-3)35(19-36,52-30)20-48-54(46,53-24-11-9-8-10-12-24)40-22(4)34(45)49-23-15-17-47-18-16-23/h8-14,21-23,30-32H,5-7,15-18,20H2,1-4H3,(H,40,46)(H,37,38,39,42)/t22?,30-,31-,32-,35+,54?/m0/s1
• InChIKey: VHXMPMCOSLXZTG-FDQNVSFESA-N
• XLogP: 3.96
• TPSA: 228.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.73
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166731819) is oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(COP(=O)(NC(C)C(=O)OC4CCOCC4)Oc4ccccc4)[C@@H](OC(=O)CC)[C@H]3OC(=O)CC)ccc12.

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

The InChIKey is VHXMPMCOSLXZTG-FDQNVSFESA-N. The full InChI is InChI=1S/C35H43N6O12P/c1-5-27(42)39-33-26-14-13-25(41(26)38-21-37-33)30-31(50-28(43)6-2)32(51-29(44)7-3)35(19-36,52-30)20-48-54(46,53-24-11-9-8-10-12-24)40-22(4)34(45)49-23-15-17-47-18-16-23/h8-14,21-23,30-32H,5-7,15-18,20H2,1-4H3,(H,40,46)(H,37,38,39,42)/t22?,30-,31-,32-,35+,54?/m0/s1.

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

oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 770.73 g/mol, XLogP of 3.96, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl 2-[[[(2R,3S,4S,5S)-2-cyano-5-[4-(propanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166731819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).