AI2

3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL

Created:	2001-09-13
Last modified:	2021-03-13

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2 entries where AI2 is found as a standalone ligand

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Chemical Details
Formal Charge	-1
Atom Count	23
Chiral Atom Count	3
Bond Count	24
Aromatic Bond Count	0

2D diagram of AI2

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Chemical Component Summary
Name	3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL
Synonyms	(2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE
Systematic Name (OpenEye OEToolkits)	(1S,4S,5R)-7,7-dihydroxy-1-methyl-2,6,8-trioxa-7-boranuidabicyclo[3.3.0]octane-4,5-diol
Formula	C₅ H₁₀ B O₇
Molecular Weight	192.94
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1C2(O[B-](OC2(OC1)C)(O)O)O
SMILES	CACTVS	3.341	C[C]12OC[CH](O)[C]1(O)O[B-](O)(O)O2
SMILES	OpenEye OEToolkits	1.5.0	[B-]1(OC2(C(O1)(C(CO2)O)O)C)(O)O
Canonical SMILES	CACTVS	3.341	C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2
Canonical SMILES	OpenEye OEToolkits	1.5.0	[B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O
InChI	InChI	1.03	InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1
InChIKey	InChI	1.03	ACKRRKSNOOISSG-VPENINKCSA-N

Related Resource References

Resource Name	Reference
PubChem	446576
ChEMBL	CHEMBL1230903
ChEBI	CHEBI:40646

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.