[(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol

C37H45F4N15O7 — CID 91498484

About [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol

[(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 91498484) has the molecular formula C37H45F4N15O7 and a molecular weight of 887.86 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol
• PubChem CID: 91498484
• Molecular Formula: C37H45F4N15O7
• Molecular Weight: 887.86 g/mol
• Exact Mass: 887.36
• IUPAC Name: [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol
• SMILES: C[C@H]1[C@H](F)[C@H](c2cc(F)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2cc(F)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](c2cc(F)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C
• InChI: InChI=1S/C13H16FN7O2.C12H14F2N4O2.C12H15FN4O3/c1-6-7(2)13(4-22,19-20-16)23-11(6)9-3-8(14)10-12(15)17-5-18-21(9)10;1-5-8(3-19)20-11(9(5)14)7-2-6(13)10-12(15)16-4-17-18(7)10;1-5-8(3-18)20-11(10(5)19)7-2-6(13)9-12(14)15-4-16-17(7)9/h3,5-7,11,22H,4H2,1-2H3,(H2,15,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17);2,4-5,8,10-11,18-19H,3H2,1H3,(H2,14,15,16)/t6-,7+,11-,13-;5-,8-,9+,11+;5-,8-,10+,11+/m111/s1
• InChIKey: PYIKQVHOLYQJTG-OWMOAZBWSA-N
• XLogP: 2.53
• TPSA: 326.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.86
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol?

The IUPAC name of [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol (CID 91498484) is [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol?

The canonical SMILES for [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@H]1[C@H](F)[C@H](c2cc(F)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2cc(F)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](c2cc(F)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C.

What is the InChIKey of [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol?

The InChIKey is PYIKQVHOLYQJTG-OWMOAZBWSA-N. The full InChI is InChI=1S/C13H16FN7O2.C12H14F2N4O2.C12H15FN4O3/c1-6-7(2)13(4-22,19-20-16)23-11(6)9-3-8(14)10-12(15)17-5-18-21(9)10;1-5-8(3-19)20-11(9(5)14)7-2-6(13)10-12(15)16-4-17-18(7)10;1-5-8(3-18)20-11(10(5)19)7-2-6(13)9-12(14)15-4-16-17(7)9/h3,5-7,11,22H,4H2,1-2H3,(H2,15,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17);2,4-5,8,10-11,18-19H,3H2,1H3,(H2,14,15,16)/t6-,7+,11-,13-;5-,8-,9+,11+;5-,8-,10+,11+/m111/s1.

What are the key properties of [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol?

[(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 887.86 g/mol, XLogP of 2.53, 7 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4S,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 91498484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).