Q8R

N-(2-phenylethyl)adenosine

Created:	2022-06-01
Last modified:	2023-01-11

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1 entries where Q8R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	51
Aromatic Bond Count	16

2D diagram of Q8R

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Chemical Component Summary
Name	N-(2-phenylethyl)adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol
Formula	C₁₈ H₂₁ N₅ O₄
Molecular Weight	371.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCc4ccccc4)ncnc23
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCc4ccccc4)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI	InChI	1.03	InChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKey	InChI	1.03	LGZYEDZSPHLISU-SCFUHWHPSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1257013
PubChem	9929340
ChEMBL	CHEMBL1257013

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.