T8Q

N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine

Created:	2022-07-20
Last modified:	2023-01-11

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1 entries where T8Q is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	4
Bond Count	74
Aromatic Bond Count	10

2D diagram of T8Q

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Chemical Component Summary
Name	N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
Systematic Name (OpenEye OEToolkits)	~{tert}-butyl 4-[3-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]piperidine-1-carboxylate
Formula	C₂₃ H₃₆ N₆ O₆
Molecular Weight	492.569
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)OC(=O)N1CCC(CC1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)CC1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
Canonical SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N1CCC(CCCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)N1CCC(CC1)CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI	InChI	1.06	InChI=1S/C23H36N6O6/c1-23(2,3)35-22(33)28-9-6-14(7-10-28)5-4-8-24-19-16-20(26-12-25-19)29(13-27-16)21-18(32)17(31)15(11-30)34-21/h12-15,17-18,21,30-32H,4-11H2,1-3H3,(H,24,25,26)/t15-,17-,18-,21-/m1/s1
InChIKey	InChI	1.06	NYCVBKCHESHFLR-QTQZEZTPSA-N

Related Resource References

Resource Name	Reference
PubChem	166449489

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.