4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide

C14H18FN5O2S — CID 59185416

IUPAC4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=S)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C14H18FN5O2S/c1-6-9(4-21)22-11(14(6,2)15)8-3-7(13(17)23)10-12(16)18-5-19-20(8)10/h3,5-6,9,11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19)/t6-,9-,11+,14-/m1/s1
InChIKeyNVQORJZHEHGGCL-MYWAELARSA-N
MW339.40 g/mol
LogP0.74
Rot. Bonds3

About 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide

4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide (PubChem CID 59185416) has the molecular formula C14H18FN5O2S and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
PubChem CID59185416
Molecular FormulaC14H18FN5O2S
Molecular Weight339.40 g/mol
Exact Mass339.12
IUPAC Name4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=S)c3c(N)ncnn23)[C@]1(C)F
InChIInChI=1S/C14H18FN5O2S/c1-6-9(4-21)22-11(14(6,2)15)8-3-7(13(17)23)10-12(16)18-5-19-20(8)10/h3,5-6,9,11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19)/t6-,9-,11+,14-/m1/s1
InChIKeyNVQORJZHEHGGCL-MYWAELARSA-N
XLogP0.74
TPSA111.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
The IUPAC name of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide (CID 59185416) is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide.
What is the SMILES notation for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
The canonical SMILES for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide is C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=S)c3c(N)ncnn23)[C@]1(C)F.
What is the InChIKey of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
The InChIKey is NVQORJZHEHGGCL-MYWAELARSA-N. The full InChI is InChI=1S/C14H18FN5O2S/c1-6-9(4-21)22-11(14(6,2)15)8-3-7(13(17)23)10-12(16)18-5-19-20(8)10/h3,5-6,9,11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19)/t6-,9-,11+,14-/m1/s1.
What are the key properties of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide has a molecular weight of 339.40 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide is sourced from PubChem (CID 59185416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).