3GO

4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le

Created:	2009-01-28
Last modified:	2020-06-05

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1 entries where 3GO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	4
Bond Count	71
Aromatic Bond Count	27

2D diagram of 3GO

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Chemical Component Summary
Name	4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le
Synonyms	5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
Systematic Name (OpenEye OEToolkits)	4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile
Formula	C₂₈ H₂₆ N₈ O₄
Molecular Weight	538.557
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O
SMILES	CACTVS	3.341	Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc6ncccc6c5)nc12
SMILES	OpenEye OEToolkits	1.5.0	c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3C5C(C(C(O5)COCc6ccc(cc6)C#N)O)O)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc6ncccc6c5)nc12
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)COCc6ccc(cc6)C#N)O)O)N
InChI	InChI	1.03	InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1
InChIKey	InChI	1.03	DKJUQSPQYGQPBH-VBHAUSMQSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL462871
PubChem	25195349
ChEMBL	CHEMBL462871

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