RQ5

2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

Created:	2022-12-06
Last modified:	2023-09-13

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1 entries where RQ5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	16

2D diagram of RQ5

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Chemical Component Summary
Name	2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula	C₂₁ H₃₀ N₆ O₃
Molecular Weight	414.501
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[CH](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO
Canonical SMILES	CACTVS	3.385	CC[C@H](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO
InChI	InChI	1.06	InChI=1S/C21H30N6O3/c1-4-16(12-29)24-21-25-19(18-20(26-21)27(13-23-18)14(2)3)22-11-15-5-7-17(8-6-15)30-10-9-28/h5-8,13-14,16,28-29H,4,9-12H2,1-3H3,(H2,22,24,25,26)/t16-/m1/s1
InChIKey	InChI	1.06	AFLLXNOWMGJTAA-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
PubChem	168477812

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