1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol

C20H18N4OS — CID 25136633

IUPAC1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol
SMILESOC(CSc1ccccc1)c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C20H18N4OS/c25-17(12-26-16-9-5-2-6-10-16)18-19-20(22-13-21-18)24(14-23-19)11-15-7-3-1-4-8-15/h1-10,13-14,17,25H,11-12H2
InChIKeyJIEXLZMXSGTCJA-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.70
Rot. Bonds6

About 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol

1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol (PubChem CID 25136633) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol.

Molecular Properties

Compound Name1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol
PubChem CID25136633
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol
SMILESOC(CSc1ccccc1)c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C20H18N4OS/c25-17(12-26-16-9-5-2-6-10-16)18-19-20(22-13-21-18)24(14-23-19)11-15-7-3-1-4-8-15/h1-10,13-14,17,25H,11-12H2
InChIKeyJIEXLZMXSGTCJA-UHFFFAOYSA-N
XLogP3.70
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
9-benzyl-6-isocyanopurine
CID 18683091
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
1-(9-benzylpurin-6-yl)naphthalen-2-ol
CID 135912215
trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
CID 24895799
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide
CID 11990932
9-benzyl-N-(piperidin-1-ylmethyl)purin-6-amine
CID 71333200

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol?
The IUPAC name of 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol (CID 25136633) is 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol.
What is the SMILES notation for 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol?
The canonical SMILES for 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol is OC(CSc1ccccc1)c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol?
The InChIKey is JIEXLZMXSGTCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c25-17(12-26-16-9-5-2-6-10-16)18-19-20(22-13-21-18)24(14-23-19)11-15-7-3-1-4-8-15/h1-10,13-14,17,25H,11-12H2.
What are the key properties of 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol?
1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol has a molecular weight of 362.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol is sourced from PubChem (CID 25136633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).