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

C13H16FN5O2S — CID 59185533

IUPAC4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
SMILESC[C@H]1[C@@H](F)[C@H](c2cc(C(N)=S)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C13H16FN5O2S/c1-5-8(3-20)21-11(9(5)14)7-2-6(13(16)22)10-12(15)17-4-18-19(7)10/h2,4-5,8-9,11,20H,3H2,1H3,(H2,16,22)(H2,15,17,18)/t5-,8-,9-,11+/m1/s1
InChIKeyDDBBBROIURTPID-HUQDZECVSA-N
MW325.37 g/mol
LogP0.35
Rot. Bonds3

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

4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide (PubChem CID 59185533) has the molecular formula C13H16FN5O2S and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-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)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
PubChem CID59185533
Molecular FormulaC13H16FN5O2S
Molecular Weight325.37 g/mol
Exact Mass325.10
IUPAC Name4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
SMILESC[C@H]1[C@@H](F)[C@H](c2cc(C(N)=S)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C13H16FN5O2S/c1-5-8(3-20)21-11(9(5)14)7-2-6(13(16)22)10-12(15)17-4-18-19(7)10/h2,4-5,8-9,11,20H,3H2,1H3,(H2,16,22)(H2,15,17,18)/t5-,8-,9-,11+/m1/s1
InChIKeyDDBBBROIURTPID-HUQDZECVSA-N
XLogP0.35
TPSA111.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.35
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)-4-methyloxolan-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)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide (CID 59185533) is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-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)-4-methyloxolan-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)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide is C[C@H]1[C@@H](F)[C@H](c2cc(C(N)=S)c3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
The InChIKey is DDBBBROIURTPID-HUQDZECVSA-N. The full InChI is InChI=1S/C13H16FN5O2S/c1-5-8(3-20)21-11(9(5)14)7-2-6(13(16)22)10-12(15)17-4-18-19(7)10/h2,4-5,8-9,11,20H,3H2,1H3,(H2,16,22)(H2,15,17,18)/t5-,8-,9-,11+/m1/s1.
What are the key properties of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide?
4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide has a molecular weight of 325.37 g/mol, XLogP of 0.35, 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)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide is sourced from PubChem (CID 59185533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).