(2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

C36H49N6O11P — CID 166914295

About (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

(2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (PubChem CID 166914295) has the molecular formula C36H49N6O11P and a molecular weight of 772.79 g/mol. Its IUPAC name is (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 166914295
• Molecular Formula: C36H49N6O11P
• Molecular Weight: 772.79 g/mol
• Exact Mass: 772.32
• IUPAC Name: (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
• 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](C)C(=O)OCC(C)(C)OC)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C36H49N6O11P/c1-10-28(43)50-30-26(52-36(19-37,31(30)51-29(44)11-2)27-17-16-25-32(38)39-21-40-42(25)27)18-49-54(46,41-22(3)33(45)48-20-35(7,8)47-9)53-24-14-12-23(13-15-24)34(4,5)6/h12-17,21-22,26,30-31H,10-11,18,20H2,1-9H3,(H,41,46)(H2,38,39,40)/t22-,26+,30+,31+,36-,54?/m0/s1
• InChIKey: ABSZHAZVKKUKFY-IRJLUGKFSA-N
• XLogP: 4.52
• TPSA: 224.92 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	772.79
LogP ≤ 5	4.52
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 (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (CID 166914295) is (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate 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](C)C(=O)OCC(C)(C)OC)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is ABSZHAZVKKUKFY-IRJLUGKFSA-N. The full InChI is InChI=1S/C36H49N6O11P/c1-10-28(43)50-30-26(52-36(19-37,31(30)51-29(44)11-2)27-17-16-25-32(38)39-21-40-42(25)27)18-49-54(46,41-22(3)33(45)48-20-35(7,8)47-9)53-24-14-12-23(13-15-24)34(4,5)6/h12-17,21-22,26,30-31H,10-11,18,20H2,1-9H3,(H,41,46)(H2,38,39,40)/t22-,26+,30+,31+,36-,54?/m0/s1.

What are the key properties of (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

(2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 772.79 g/mol, XLogP of 4.52, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-methylpropyl) (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-(4-tert-butylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166914295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).