methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate

C22H28N6O8 — CID 166740788

About methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate

methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate (PubChem CID 166740788) has the molecular formula C22H28N6O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate
• PubChem CID: 166740788
• Molecular Formula: C22H28N6O8
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.20
• IUPAC Name: methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate
• SMILES: CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](c2ccc3c(N)ncnn23)O[C@]1(C#N)COCN[C@@H](C)C(=O)OC
• InChI: InChI=1S/C22H28N6O8/c1-5-16(30)35-19-18(34-13(3)29)17(14-6-7-15-20(24)25-10-27-28(14)15)36-22(19,8-23)9-33-11-26-12(2)21(31)32-4/h6-7,10,12,17-19,26H,5,9,11H2,1-4H3,(H2,24,25,27)/t12-,17-,18-,19-,22+/m0/s1
• InChIKey: SNZLFRZEONGLBY-ANKZSNNRSA-N
• XLogP: 0.02
• TPSA: 189.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate (CID 166740788) is methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate is CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](c2ccc3c(N)ncnn23)O[C@]1(C#N)COCN[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate?

The InChIKey is SNZLFRZEONGLBY-ANKZSNNRSA-N. The full InChI is InChI=1S/C22H28N6O8/c1-5-16(30)35-19-18(34-13(3)29)17(14-6-7-15-20(24)25-10-27-28(14)15)36-22(19,8-23)9-33-11-26-12(2)21(31)32-4/h6-7,10,12,17-19,26H,5,9,11H2,1-4H3,(H2,24,25,27)/t12-,17-,18-,19-,22+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate?

methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate has a molecular weight of 504.50 g/mol, XLogP of 0.02, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate is sourced from PubChem (CID 166740788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).