(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol

C13H12N4OS — CID 78951419

IUPAC(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N4OS/c1-8(18)9-2-4-10(5-3-9)19-13-11-12(15-6-14-11)16-7-17-13/h2-8,18H,1H3,(H,14,15,16,17)/t8-/m1/s1
InChIKeyUZFFBZQBZIGXLN-MRVPVSSYSA-N
MW272.33 g/mol
LogP2.56
Rot. Bonds3

About (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol

(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol (PubChem CID 78951419) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
PubChem CID78951419
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N4OS/c1-8(18)9-2-4-10(5-3-9)19-13-11-12(15-6-14-11)16-7-17-13/h2-8,18H,1H3,(H,14,15,16,17)/t8-/m1/s1
InChIKeyUZFFBZQBZIGXLN-MRVPVSSYSA-N
XLogP2.56
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol?
The IUPAC name of (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol (CID 78951419) is (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol is C[C@@H](O)c1ccc(Sc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol?
The InChIKey is UZFFBZQBZIGXLN-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-8(18)9-2-4-10(5-3-9)19-13-11-12(15-6-14-11)16-7-17-13/h2-8,18H,1H3,(H,14,15,16,17)/t8-/m1/s1.
What are the key properties of (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol?
(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol has a molecular weight of 272.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 78951419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).