(1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol

C18H16N4OS — CID 166446826

IUPAC(1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol
SMILESO[C@@H](Cc1cccs1)c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C18H16N4OS/c23-15(9-14-7-4-8-24-14)16-17-18(20-11-19-16)22(12-21-17)10-13-5-2-1-3-6-13/h1-8,11-12,15,23H,9-10H2/t15-/m0/s1
InChIKeyIQCXTLIGDCGMSR-HNNXBMFYSA-N
MW336.42 g/mol
LogP3.21
Rot. Bonds5

About (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol

(1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol (PubChem CID 166446826) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol.

Molecular Properties

Compound Name(1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol
PubChem CID166446826
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name(1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol
SMILESO[C@@H](Cc1cccs1)c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C18H16N4OS/c23-15(9-14-7-4-8-24-14)16-17-18(20-11-19-16)22(12-21-17)10-13-5-2-1-3-6-13/h1-8,11-12,15,23H,9-10H2/t15-/m0/s1
InChIKeyIQCXTLIGDCGMSR-HNNXBMFYSA-N
XLogP3.21
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol?
The IUPAC name of (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol (CID 166446826) is (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol.
What is the SMILES notation for (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol?
The canonical SMILES for (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol is O[C@@H](Cc1cccs1)c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol?
The InChIKey is IQCXTLIGDCGMSR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N4OS/c23-15(9-14-7-4-8-24-14)16-17-18(20-11-19-16)22(12-21-17)10-13-5-2-1-3-6-13/h1-8,11-12,15,23H,9-10H2/t15-/m0/s1.
What are the key properties of (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol?
(1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol has a molecular weight of 336.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(9-benzylpurin-6-yl)-2-thiophen-2-ylethanol is sourced from PubChem (CID 166446826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).