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

C31H34N16O5S2 — CID 91279877

About [(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[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-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 91279877) has the molecular formula C31H34N16O5S2 and a molecular weight of 774.85 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol
• PubChem CID: 91279877
• Molecular Formula: C31H34N16O5S2
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.23
• IUPAC Name: [(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol
• SMILES: C[C@H]1[C@H](O)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@]1(CO)N=[N+]=[N-].C[C@H]1[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C
• InChI: InChI=1S/C16H18N8O2S.C15H16N8O3S/c1-8-9(2)16(6-25,22-23-18)26-13(8)11-5-10(15-19-3-4-27-15)12-14(17)20-7-21-24(11)12;1-7-11(25)12(26-15(7,5-24)21-22-17)9-4-8(14-18-2-3-27-14)10-13(16)19-6-20-23(9)10/h3-5,7-9,13,25H,6H2,1-2H3,(H2,17,20,21);2-4,6-7,11-12,24-25H,5H2,1H3,(H2,16,19,20)/t8-,9+,13-,16-;7-,11-,12-,15+/m10/s1
• InChIKey: RVIXTXLZQJMCGM-SVSSXPIFSA-N
• XLogP: 4.28
• TPSA: 314.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of [(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol (CID 91279877) is [(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol.

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

The canonical SMILES for [(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@H]1[C@H](O)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@]1(CO)N=[N+]=[N-].C[C@H]1[C@H](c2cc(-c3nccs3)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-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol?

The InChIKey is RVIXTXLZQJMCGM-SVSSXPIFSA-N. The full InChI is InChI=1S/C16H18N8O2S.C15H16N8O3S/c1-8-9(2)16(6-25,22-23-18)26-13(8)11-5-10(15-19-3-4-27-15)12-14(17)20-7-21-24(11)12;1-7-11(25)12(26-15(7,5-24)21-22-17)9-4-8(14-18-2-3-27-14)10-13(16)19-6-20-23(9)10/h3-5,7-9,13,25H,6H2,1-2H3,(H2,17,20,21);2-4,6-7,11-12,24-25H,5H2,1H3,(H2,16,19,20)/t8-,9+,13-,16-;7-,11-,12-,15+/m10/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[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-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 774.85 g/mol, XLogP of 4.28, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 91279877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).