2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one

C14H16F3N5O3S — CID 129099970

IUPAC2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one
SMILESCN1c2ncn(C)c2C(=O)N(Cc2cnc(C(C)(O)C(F)(F)F)s2)C1O
InChIInChI=1S/C14H16F3N5O3S/c1-13(25,14(15,16)17)11-18-4-7(26-11)5-22-10(23)8-9(19-6-20(8)2)21(3)12(22)24/h4,6,12,24-25H,5H2,1-3H3
InChIKeyIONQWKNSRCGYTI-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.01
Rot. Bonds3

About 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one

2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one (PubChem CID 129099970) has the molecular formula C14H16F3N5O3S and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one.

Molecular Properties

Compound Name2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one
PubChem CID129099970
Molecular FormulaC14H16F3N5O3S
Molecular Weight391.38 g/mol
Exact Mass391.09
IUPAC Name2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one
SMILESCN1c2ncn(C)c2C(=O)N(Cc2cnc(C(C)(O)C(F)(F)F)s2)C1O
InChIInChI=1S/C14H16F3N5O3S/c1-13(25,14(15,16)17)11-18-4-7(26-11)5-22-10(23)8-9(19-6-20(8)2)21(3)12(22)24/h4,6,12,24-25H,5H2,1-3H3
InChIKeyIONQWKNSRCGYTI-UHFFFAOYSA-N
XLogP1.01
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one?
The IUPAC name of 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one (CID 129099970) is 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one.
What is the SMILES notation for 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one?
The canonical SMILES for 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one is CN1c2ncn(C)c2C(=O)N(Cc2cnc(C(C)(O)C(F)(F)F)s2)C1O.
What is the InChIKey of 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one?
The InChIKey is IONQWKNSRCGYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3S/c1-13(25,14(15,16)17)11-18-4-7(26-11)5-22-10(23)8-9(19-6-20(8)2)21(3)12(22)24/h4,6,12,24-25H,5H2,1-3H3.
What are the key properties of 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one?
2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one has a molecular weight of 391.38 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,7-dimethyl-1-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]methyl]-2H-purin-6-one is sourced from PubChem (CID 129099970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).