Q8Y

N-(3-phenylpropyl)adenosine

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

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2 entries where Q8Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	4
Bond Count	54
Aromatic Bond Count	16

2D diagram of Q8Y

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Chemical Component Summary
Name	N-(3-phenylpropyl)adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-(3-phenylpropylamino)purin-9-yl]oxolane-3,4-diol
Formula	C₁₉ H₂₃ N₅ O₄
Molecular Weight	385.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCCc4ccccc4)ncnc23
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCNc2c3c(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(NCCCc4ccccc4)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI	InChI	1.03	InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.03	UBRRRMDHTZACMR-NVQRDWNXSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2113484
PubChem	15160101
ChEMBL	CHEMBL2113484

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.