ISDA: 9RQW

A1JIH
SCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JIH

IUPAC Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-methoxyethylsulfanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cn(C3CCOCC3)nn2)cc1

InChI: InChI=1S/C13H15N3O/c1-2-4-11(5-3-1)13-10-16(15-14-13)12-6-8-17-9-7-12/h1-5,10,12H,6-9H2

InChI Key: BUYYVRCUJUHBML-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H20 F3 N3 O5 S

Molecular weight: 435.418

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-methoxyethylsulfanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H20F3N3O5S/c1-27-2-3-29-17-16(26)14(15(25)12(7-24)28-17)23-6-11(21-22-23)8-4-9(18)13(20)10(19)5-8/h4-6,12,14-17,24-26H,2-3,7H2,1H3/t12-,14+,15+,16-,17+/m1/s1
InChIKey	InChI	1.06	XJAVCYZXCVBPID-GWFJUFKTSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3
SMILES	CACTVS	3.385	COCCS[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O
SMILES	OpenEye OEToolkits	2.0.7	COCCSC1C(C(C(C(O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O

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