[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C23H35N5O7 — CID 170056029

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 170056029) has the molecular formula C23H35N5O7 and a molecular weight of 493.56 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 170056029
• Molecular Formula: C23H35N5O7
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.25
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@](C)(c2ccc3c(N)ncnn23)O[C@@H]1COCOC(=O)C(C)(C)C
• InChI: InChI=1S/C23H35N5O7/c1-12(2)16(24)20(30)34-17-14(9-32-11-33-21(31)22(3,4)5)35-23(6,18(17)29)15-8-7-13-19(25)26-10-27-28(13)15/h7-8,10,12,14,16-18,29H,9,11,24H2,1-6H3,(H2,25,26,27)/t14-,16+,17-,18-,23+/m1/s1
• InChIKey: YVWKGIOLBDOAOJ-CZOSJKKGSA-N
• XLogP: 0.74
• TPSA: 173.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 170056029) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@](C)(c2ccc3c(N)ncnn23)O[C@@H]1COCOC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is YVWKGIOLBDOAOJ-CZOSJKKGSA-N. The full InChI is InChI=1S/C23H35N5O7/c1-12(2)16(24)20(30)34-17-14(9-32-11-33-21(31)22(3,4)5)35-23(6,18(17)29)15-8-7-13-19(25)26-10-27-28(13)15/h7-8,10,12,14,16-18,29H,9,11,24H2,1-6H3,(H2,25,26,27)/t14-,16+,17-,18-,23+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 493.56 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropanoyloxymethoxymethyl)-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 170056029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).