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

C14H18FN5O2S — CID 59185481

IUPAC4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(N)=S)c2c(N)ncnn12
InChIInChI=1S/C14H18FN5O2S/c1-14(2)10(15)8(4-21)22-11(14)7-3-6(13(17)23)9-12(16)18-5-19-20(7)9/h3,5,8,10-11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19)/t8-,10-,11+/m1/s1
InChIKeyQGUGDEQOJWMTDF-IEBDPFPHSA-N
MW339.40 g/mol
LogP0.74
Rot. Bonds3

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

4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide (PubChem CID 59185481) has the molecular formula C14H18FN5O2S and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
PubChem CID59185481
Molecular FormulaC14H18FN5O2S
Molecular Weight339.40 g/mol
Exact Mass339.12
IUPAC Name4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(N)=S)c2c(N)ncnn12
InChIInChI=1S/C14H18FN5O2S/c1-14(2)10(15)8(4-21)22-11(14)7-3-6(13(17)23)9-12(16)18-5-19-20(7)9/h3,5,8,10-11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19)/t8-,10-,11+/m1/s1
InChIKeyQGUGDEQOJWMTDF-IEBDPFPHSA-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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Related Compounds

4-amino-7-[(2S,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
CID 70927176
4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 25001551
[(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,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 25000918
(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70927184
(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 135895395
[(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
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 59148172
[(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
4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide
CID 136645130
[(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
The IUPAC name of 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide (CID 59185481) is 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide.
What is the SMILES notation for 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
The canonical SMILES for 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(N)=S)c2c(N)ncnn12.
What is the InChIKey of 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
The InChIKey is QGUGDEQOJWMTDF-IEBDPFPHSA-N. The full InChI is InChI=1S/C14H18FN5O2S/c1-14(2)10(15)8(4-21)22-11(14)7-3-6(13(17)23)9-12(16)18-5-19-20(7)9/h3,5,8,10-11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19)/t8-,10-,11+/m1/s1.
What are the key properties of 4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide is sourced from PubChem (CID 59185481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).