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

C59H65FN26O13 — CID 90845325

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

(2S,3S,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 90845325) has the molecular formula C59H65FN26O13 and a molecular weight of 1365.34 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
• PubChem CID: 90845325
• Molecular Formula: C59H65FN26O13
• Molecular Weight: 1365.34 g/mol
• Exact Mass: 1364.52
• IUPAC Name: (2S,3S,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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(-c3ncco3)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2cc(-c3ncco3)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](c2cc(-c3ncco3)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C.[C-]#[N+]c1cc([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](C)[C@@H]2O)n2ncnc(N)c12
• InChI: InChI=1S/C16H18N8O3.C15H16FN5O3.C15H17N5O4.C13H14N8O3/c1-8-9(2)16(6-25,22-23-18)27-13(8)11-5-10(15-19-3-4-26-15)12-14(17)20-7-21-24(11)12;1-7-10(5-22)24-13(11(7)16)9-4-8(15-18-2-3-23-15)12-14(17)19-6-20-21(9)12;1-7-10(5-21)24-13(12(7)22)9-4-8(15-17-2-3-23-15)11-14(16)18-6-19-20(9)11;1-6-10(23)11(24-13(6,4-22)19-20-15)8-3-7(16-2)9-12(14)17-5-18-21(8)9/h3-5,7-9,13,25H,6H2,1-2H3,(H2,17,20,21);2-4,6-7,10-11,13,22H,5H2,1H3,(H2,17,19,20);2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19);3,5-6,10-11,22-23H,4H2,1H3,(H2,14,17,18)/t8-,9+,13-,16-;7-,10-,11+,13+;7-,10-,12+,13+;6-,10-,11-,13+/m1110/s1
• InChIKey: DZQZQNMRBNHYLV-OMNNCQSVSA-N
• XLogP: 5.01
• TPSA: 563.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1365.34
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol?

The IUPAC name of (2S,3S,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol (CID 90845325) is (2S,3S,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol.

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

The canonical SMILES for (2S,3S,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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(-c3ncco3)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2cc(-c3ncco3)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](c2cc(-c3ncco3)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C.[C-]#[N+]c1cc([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](C)[C@@H]2O)n2ncnc(N)c12.

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

The InChIKey is DZQZQNMRBNHYLV-OMNNCQSVSA-N. The full InChI is InChI=1S/C16H18N8O3.C15H16FN5O3.C15H17N5O4.C13H14N8O3/c1-8-9(2)16(6-25,22-23-18)27-13(8)11-5-10(15-19-3-4-26-15)12-14(17)20-7-21-24(11)12;1-7-10(5-22)24-13(11(7)16)9-4-8(15-18-2-3-23-15)12-14(17)19-6-20-21(9)12;1-7-10(5-21)24-13(12(7)22)9-4-8(15-17-2-3-23-15)11-14(16)18-6-19-20(9)11;1-6-10(23)11(24-13(6,4-22)19-20-15)8-3-7(16-2)9-12(14)17-5-18-21(8)9/h3-5,7-9,13,25H,6H2,1-2H3,(H2,17,20,21);2-4,6-7,10-11,13,22H,5H2,1H3,(H2,17,19,20);2-4,6-7,10,12-13,21-22H,5H2,1H3,(H2,16,18,19);3,5-6,10-11,22-23H,4H2,1H3,(H2,14,17,18)/t8-,9+,13-,16-;7-,10-,11+,13+;7-,10-,12+,13+;6-,10-,11-,13+/m1110/s1.

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

(2S,3S,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 1365.34 g/mol, XLogP of 5.01, 13 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-2-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[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-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 90845325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).