81D

(S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol

Created:	2021-09-21
Last modified:	2023-01-18

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Chemical Details
Formal Charge	-1
Atom Count	63
Chiral Atom Count	5
Bond Count	68
Aromatic Bond Count	16

2D diagram of 81D

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Chemical Component Summary
Name	(S)-3-(Aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo[c][1,2]oxaborol-1(3H)-ol
Synonyms	[(1R,5S,6R,8R,9'S)-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloranyl-5'-(2-hydroxyethyloxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl dihydrogen phosphate
Formula	C₂₀ H₂₄ B Cl N₆ O₁₀ P
Molecular Weight	585.677
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16
SMILES	OpenEye OEToolkits	2.0.7	[B-]12(c3c(ccc(c3C(O1)CN)Cl)OCCO)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
Canonical SMILES	CACTVS	3.385	NC[C@H]1O[B-]2(O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45)c6c(OCCO)ccc(Cl)c16
Canonical SMILES	OpenEye OEToolkits	2.0.7	[B-]12(c3c(ccc(c3[C@H](O1)CN)Cl)OCCO)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
InChI	InChI	1.06	InChI=1S/C20H24BClN6O10P/c22-9-1-2-10(33-4-3-29)14-13(9)11(5-23)36-21(14)37-16-12(6-34-39(30,31)32)35-20(17(16)38-21)28-8-27-15-18(24)25-7-26-19(15)28/h1-2,7-8,11-12,16-17,20,29H,3-6,23H2,(H2,24,25,26)(H2,30,31,32)/q-1/t11-,12-,16-,17-,20-,21+/m1/s1
InChIKey	InChI	1.06	YICHWMJUJYFTAX-RIMGRJFKSA-N

Related Resource References

Resource Name	Reference
PubChem	166450908

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.