38Y

3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE

Created:	2015-02-03
Last modified:	2016-03-09

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1 entries where 38Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	5
Bond Count	67
Aromatic Bond Count	16

2D diagram of 38Y

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Chemical Component Summary
Name	3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE
Systematic Name (OpenEye OEToolkits)	[(3aR,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-[(1S)-2-azanyl-1-(2-bromanyl-5-ethoxy-phenyl)ethoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl dihydrogen phosphate
Formula	C₂₀ H₂₅ B Br N₆ O₉ P
Molecular Weight	615.136
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(OCC)cc1C(OB4OC5C(OC(n2c3ncnc(N)c3nc2)C5O4)COP(=O)(O)O)CN
SMILES	CACTVS	3.385	CCOc1ccc(Br)c(c1)[CH](CN)OB2O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45
SMILES	OpenEye OEToolkits	1.7.6	B1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)OC(CN)c5cc(ccc5Br)OCC
Canonical SMILES	CACTVS	3.385	CCOc1ccc(Br)c(c1)[C@@H](CN)OB2O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45
Canonical SMILES	OpenEye OEToolkits	1.7.6	B1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)O[C@H](CN)c5cc(ccc5Br)OCC
InChI	InChI	1.03	InChI=1S/C20H25BBrN6O9P/c1-2-32-10-3-4-12(22)11(5-10)13(6-23)35-21-36-16-14(7-33-38(29,30)31)34-20(17(16)37-21)28-9-27-15-18(24)25-8-26-19(15)28/h3-5,8-9,13-14,16-17,20H,2,6-7,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/t13-,14-,16-,17-,20-/m1/s1
InChIKey	InChI	1.03	SFZDVNHRQSVZOB-CDUMDVBJSA-N

Related Resource References

Resource Name	Reference
PubChem	137348134

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.