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

C34H43N6O10P — CID 169069224

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

oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate (PubChem CID 169069224) has the molecular formula C34H43N6O10P and a molecular weight of 726.72 g/mol. Its IUPAC name is oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
• PubChem CID: 169069224
• Molecular Formula: C34H43N6O10P
• Molecular Weight: 726.72 g/mol
• Exact Mass: 726.28
• IUPAC Name: oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
• SMILES: CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(CO[P@@](=O)(Cc2ccccc2)N[C@@H](C)C(=O)OCC2CCOCC2)[C@H]1OC(=O)CC
• InChI: InChI=1S/C34H43N6O10P/c1-4-27(41)48-30-29(25-11-12-26-32(36)37-21-38-40(25)26)50-34(19-35,31(30)49-28(42)5-2)20-47-51(44,18-24-9-7-6-8-10-24)39-22(3)33(43)46-17-23-13-15-45-16-14-23/h6-12,21-23,29-31H,4-5,13-18,20H2,1-3H3,(H,39,44)(H2,36,37,38)/t22-,29-,30-,31-,34+,51-/m0/s1
• InChIKey: JMCAAHNAEGUDOO-OIEODQNFSA-N
• XLogP: 3.65
• TPSA: 215.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.72
LogP ≤ 5	3.65
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 oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate?

The IUPAC name of oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate (CID 169069224) is oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate.

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

The canonical SMILES for oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate is CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(CO[P@@](=O)(Cc2ccccc2)N[C@@H](C)C(=O)OCC2CCOCC2)[C@H]1OC(=O)CC.

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

The InChIKey is JMCAAHNAEGUDOO-OIEODQNFSA-N. The full InChI is InChI=1S/C34H43N6O10P/c1-4-27(41)48-30-29(25-11-12-26-32(36)37-21-38-40(25)26)50-34(19-35,31(30)49-28(42)5-2)20-47-51(44,18-24-9-7-6-8-10-24)39-22(3)33(43)46-17-23-13-15-45-16-14-23/h6-12,21-23,29-31H,4-5,13-18,20H2,1-3H3,(H,39,44)(H2,36,37,38)/t22-,29-,30-,31-,34+,51-/m0/s1.

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

oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate has a molecular weight of 726.72 g/mol, XLogP of 3.65, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-ylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate is sourced from PubChem (CID 169069224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).