QA2

N-[2-(4-aminophenyl)ethyl]adenosine

Created:	2022-06-03
Last modified:	2023-01-11

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1 entries where QA2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	4
Bond Count	53
Aromatic Bond Count	16

2D diagram of QA2

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Chemical Component Summary
Name	N-[2-(4-aminophenyl)ethyl]adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{R})-2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₈ H₂₂ N₆ O₄
Molecular Weight	386.405
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ccc(cc1)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
SMILES	CACTVS	3.385	Nc1ccc(CCNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ccc(CCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI	InChI	1.03	InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKey	InChI	1.03	XTPOZVLRZZIEBW-SCFUHWHPSA-N

Related Resource References

Resource Name	Reference
PubChem	9952135
ChEMBL	CHEMBL1256714

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