oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

C30H37N6O11P — CID 170232182

About oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 170232182) has the molecular formula C30H37N6O11P and a molecular weight of 688.63 g/mol. Its IUPAC name is oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170232182
• Molecular Formula: C30H37N6O11P
• Molecular Weight: 688.63 g/mol
• Exact Mass: 688.23
• IUPAC Name: oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(C#N)(COP(=O)(N[C@@H](C)C(=O)OC1CCOCC1)Oc1ccccc1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C30H37N6O11P/c1-19(29(39)46-22-12-14-42-15-13-22)35-48(40,47-23-8-6-5-7-9-23)43-17-30(16-31,41-4)27(45-21(3)38)26(44-20(2)37)24-10-11-25-28(32)33-18-34-36(24)25/h5-11,18-19,22,26-27H,12-15,17H2,1-4H3,(H,35,40)(H2,32,33,34)/t19-,26-,27-,30?,48?/m0/s1
• InChIKey: WHJFWINMCOUMIF-SIFJOIQWSA-N
• XLogP: 2.66
• TPSA: 224.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.63
LogP ≤ 5	2.66
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 (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 170232182) is oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is COC(C#N)(COP(=O)(N[C@@H](C)C(=O)OC1CCOCC1)Oc1ccccc1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)c1ccc2c(N)ncnn12.

What is the InChIKey of oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WHJFWINMCOUMIF-SIFJOIQWSA-N. The full InChI is InChI=1S/C30H37N6O11P/c1-19(29(39)46-22-12-14-42-15-13-22)35-48(40,47-23-8-6-5-7-9-23)43-17-30(16-31,41-4)27(45-21(3)38)26(44-20(2)37)24-10-11-25-28(32)33-18-34-36(24)25/h5-11,18-19,22,26-27H,12-15,17H2,1-4H3,(H,35,40)(H2,32,33,34)/t19-,26-,27-,30?,48?/m0/s1.

What are the key properties of oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?

oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 688.63 g/mol, XLogP of 2.66, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170232182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).