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

C15H16FN5O3S — CID 70927180

IUPAC(2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol
SMILESC[C@@]1(O)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12
InChIInChI=1S/C15H16FN5O3S/c1-15(23)11(16)9(5-22)24-12(15)8-4-7(14-18-2-3-25-14)10-13(17)19-6-20-21(8)10/h2-4,6,9,11-12,22-23H,5H2,1H3,(H2,17,19,20)/t9-,11-,12+,15-/m1/s1
InChIKeyVMACCTOTRUTQQE-ADGXKJENSA-N
MW365.39 g/mol
LogP0.96
Rot. Bonds3

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

(2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol (PubChem CID 70927180) has the molecular formula C15H16FN5O3S and a molecular weight of 365.39 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol
PubChem CID70927180
Molecular FormulaC15H16FN5O3S
Molecular Weight365.39 g/mol
Exact Mass365.10
IUPAC Name(2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol
SMILESC[C@@]1(O)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12
InChIInChI=1S/C15H16FN5O3S/c1-15(23)11(16)9(5-22)24-12(15)8-4-7(14-18-2-3-25-14)10-13(17)19-6-20-21(8)10/h2-4,6,9,11-12,22-23H,5H2,1H3,(H2,17,19,20)/t9-,11-,12+,15-/m1/s1
InChIKeyVMACCTOTRUTQQE-ADGXKJENSA-N
XLogP0.96
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol (CID 70927180) is (2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol is C[C@@]1(O)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12.
What is the InChIKey of (2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol?
The InChIKey is VMACCTOTRUTQQE-ADGXKJENSA-N. The full InChI is InChI=1S/C15H16FN5O3S/c1-15(23)11(16)9(5-22)24-12(15)8-4-7(14-18-2-3-25-14)10-13(17)19-6-20-21(8)10/h2-4,6,9,11-12,22-23H,5H2,1H3,(H2,17,19,20)/t9-,11-,12+,15-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol?
(2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol has a molecular weight of 365.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol is sourced from PubChem (CID 70927180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).