1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

C13H9FN4O2S — CID 62253067

IUPAC1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1cc(F)ccc1O
InChIInChI=1S/C13H9FN4O2S/c14-7-1-2-9(19)8(3-7)10(20)4-21-13-11-12(16-5-15-11)17-6-18-13/h1-3,5-6,19H,4H2,(H,15,16,17,18)
InChIKeyDZSHCMHBAJTJRT-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.17
Rot. Bonds4

About 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 62253067) has the molecular formula C13H9FN4O2S and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID62253067
Molecular FormulaC13H9FN4O2S
Molecular Weight304.31 g/mol
Exact Mass304.04
IUPAC Name1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1cc(F)ccc1O
InChIInChI=1S/C13H9FN4O2S/c14-7-1-2-9(19)8(3-7)10(20)4-21-13-11-12(16-5-15-11)17-6-18-13/h1-3,5-6,19H,4H2,(H,15,16,17,18)
InChIKeyDZSHCMHBAJTJRT-UHFFFAOYSA-N
XLogP2.17
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone (CID 62253067) is 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is O=C(CSc1ncnc2nc[nH]c12)c1cc(F)ccc1O.
What is the InChIKey of 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is DZSHCMHBAJTJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2S/c14-7-1-2-9(19)8(3-7)10(20)4-21-13-11-12(16-5-15-11)17-6-18-13/h1-3,5-6,19H,4H2,(H,15,16,17,18).
What are the key properties of 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone?
1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 304.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-hydroxyphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 62253067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).