71I

(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d] [1,3]thiazole-6,7-diol

Created:	2015-10-21
Last modified:	2020-06-05

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1 entries where 71I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	5
Bond Count	39
Aromatic Bond Count	0

2D diagram of 71I

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Chemical Component Summary
Name	(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d] [1,3]thiazole-6,7-diol
Synonyms	Butylaminothiazoline
Systematic Name (OpenEye OEToolkits)	(3aR,5R,6S,7R,7aR)-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula	C₁₁ H₂₀ N₂ O₄ S
Molecular Weight	276.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
SMILES	OpenEye OEToolkits	1.7.6	CCCCNC1=NC2C(C(C(OC2S1)CO)O)O
Canonical SMILES	CACTVS	3.385	CCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
InChI	InChI	1.03	InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-7-9(16)8(15)6(5-14)17-10(7)18-11/h6-10,14-16H,2-5H2,1H3,(H,12,13)/t6-,7-,8-,9-,10-/m1/s1
InChIKey	InChI	1.03	KFNMCGAJIQGULW-VVULQXIFSA-N

Related Resource References

Resource Name	Reference
PubChem	67205143, 135567121

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