[(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate

C27H38N6O10 — CID 167259077

About [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate

[(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 167259077) has the molecular formula C27H38N6O10 and a molecular weight of 606.63 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
• PubChem CID: 167259077
• Molecular Formula: C27H38N6O10
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.26
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
• SMILES: C/N=C/[C@@]1(c2ccc3c(NC(=O)OCOC(C)=O)ncnn23)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]1O
• InChI: InChI=1S/C27H38N6O10/c1-14(2)23(36)39-10-17-19(42-24(37)20(28)26(4,5)6)21(35)27(43-17,11-29-7)18-9-8-16-22(30-12-31-33(16)18)32-25(38)41-13-40-15(3)34/h8-9,11-12,14,17,19-21,35H,10,13,28H2,1-7H3,(H,30,31,32,38)/b29-11+/t17-,19-,20-,21-,27+/m1/s1
• InChIKey: OUFZXUXCYRRFOX-DLJOGVGQSA-N
• XLogP: 0.94
• TPSA: 215.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (CID 167259077) is [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate is C/N=C/[C@@]1(c2ccc3c(NC(=O)OCOC(C)=O)ncnn23)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

The InChIKey is OUFZXUXCYRRFOX-DLJOGVGQSA-N. The full InChI is InChI=1S/C27H38N6O10/c1-14(2)23(36)39-10-17-19(42-24(37)20(28)26(4,5)6)21(35)27(43-17,11-29-7)18-9-8-16-22(30-12-31-33(16)18)32-25(38)41-13-40-15(3)34/h8-9,11-12,14,17,19-21,35H,10,13,28H2,1-7H3,(H,30,31,32,38)/b29-11+/t17-,19-,20-,21-,27+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

[(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 606.63 g/mol, XLogP of 0.94, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-(methyliminomethyl)-2-(2-methylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 167259077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).