[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C25H37N5O7 — CID 167006299

About [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 167006299) has the molecular formula C25H37N5O7 and a molecular weight of 519.60 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 167006299
• Molecular Formula: C25H37N5O7
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.27
• IUPAC Name: [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@](C)(c2ccc3c(N)ncnn23)O[C@@H]1COC(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C25H37N5O7/c1-12(2)18(26)24(33)34-10-16-19(35-22(31)13(3)4)20(36-23(32)14(5)6)25(7,37-16)17-9-8-15-21(27)28-11-29-30(15)17/h8-9,11-14,16,18-20H,10,26H2,1-7H3,(H2,27,28,29)/t16-,18+,19-,20-,25+/m1/s1
• InChIKey: BQICQSWQCBIHGY-JUVHOOAWSA-N
• XLogP: 1.59
• TPSA: 170.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 167006299) is [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@](C)(c2ccc3c(N)ncnn23)O[C@@H]1COC(=O)[C@@H](N)C(C)C.

What is the InChIKey of [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is BQICQSWQCBIHGY-JUVHOOAWSA-N. The full InChI is InChI=1S/C25H37N5O7/c1-12(2)18(26)24(33)34-10-16-19(35-22(31)13(3)4)20(36-23(32)14(5)6)25(7,37-16)17-9-8-15-21(27)28-11-29-30(15)17/h8-9,11-14,16,18-20H,10,26H2,1-7H3,(H2,27,28,29)/t16-,18+,19-,20-,25+/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?

[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 519.60 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 167006299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).