[(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

C16H18N8O2S — CID 59185484

IUPAC[(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
SMILESC[C@H]1[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C16H18N8O2S/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/h3-5,7-9,13,25H,6H2,1-2H3,(H2,17,20,21)/t8-,9+,13-,16-/m1/s1
InChIKeyVHWFLNDFKXWGEC-XJRPMAQBSA-N
MW386.44 g/mol
LogP2.78
Rot. Bonds4

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,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 (PubChem CID 59185484) has the molecular formula C16H18N8O2S and a molecular weight of 386.44 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.

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
PubChem CID59185484
Molecular FormulaC16H18N8O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
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
SMILESC[C@H]1[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C16H18N8O2S/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/h3-5,7-9,13,25H,6H2,1-2H3,(H2,17,20,21)/t8-,9+,13-,16-/m1/s1
InChIKeyVHWFLNDFKXWGEC-XJRPMAQBSA-N
XLogP2.78
TPSA147.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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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?
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 (CID 59185484) 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.
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?
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 is 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?
The InChIKey is VHWFLNDFKXWGEC-XJRPMAQBSA-N. The full InChI is InChI=1S/C16H18N8O2S/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/h3-5,7-9,13,25H,6H2,1-2H3,(H2,17,20,21)/t8-,9+,13-,16-/m1/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,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 has a molecular weight of 386.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 59185484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).