[(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol

C18H25N7O2Si — CID 59185504

IUPAC[(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)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(C#C[Si](C)(C)C)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C18H25N7O2Si/c1-11-12(2)18(9-26,23-24-20)27-16(11)14-8-13(6-7-28(3,4)5)15-17(19)21-10-22-25(14)15/h8,10-12,16,26H,9H2,1-5H3,(H2,19,21,22)/t11-,12+,16-,18-/m1/s1
InChIKeyKEUBRGQESXCBDM-XBCDXLOZSA-N
MW399.53 g/mol
LogP2.88
Rot. Bonds3

About [(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)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-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185504) has the molecular formula C18H25N7O2Si and a molecular weight of 399.53 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)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-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol
PubChem CID59185504
Molecular FormulaC18H25N7O2Si
Molecular Weight399.53 g/mol
Exact Mass399.18
IUPAC Name[(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)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(C#C[Si](C)(C)C)c3c(N)ncnn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C18H25N7O2Si/c1-11-12(2)18(9-26,23-24-20)27-16(11)14-8-13(6-7-28(3,4)5)15-17(19)21-10-22-25(14)15/h8,10-12,16,26H,9H2,1-5H3,(H2,19,21,22)/t11-,12+,16-,18-/m1/s1
InChIKeyKEUBRGQESXCBDM-XBCDXLOZSA-N
XLogP2.88
TPSA134.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185483
[(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
CID 59185434
(2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol
CID 89391419
[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185538
(2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol
CID 71229232
7-bromo-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 140823285
[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol
CID 70927163
[[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134177490
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70914673
[(2S,3R,4S,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185543
4-amino-7-[(2R,5R)-5-azido-5-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
CID 173482677
(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 59185540

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)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-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol (CID 59185504) is [(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)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-(2-trimethylsilylethynyl)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-(2-trimethylsilylethynyl)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(C#C[Si](C)(C)C)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-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol?
The InChIKey is KEUBRGQESXCBDM-XBCDXLOZSA-N. The full InChI is InChI=1S/C18H25N7O2Si/c1-11-12(2)18(9-26,23-24-20)27-16(11)14-8-13(6-7-28(3,4)5)15-17(19)21-10-22-25(14)15/h8,10-12,16,26H,9H2,1-5H3,(H2,19,21,22)/t11-,12+,16-,18-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)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-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol has a molecular weight of 399.53 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).