ISDA: 9RQV

A1JIG
SCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JIG

IUPAC Name: (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(2-hydroxyethylsulfanyl)-6-(hydroxymethyl)-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: C16 H18 F3 N3 O5 S

Molecular weight: 421.391

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(2-hydroxyethylsulfanyl)-6-(hydroxymethyl)-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/C16H18F3N3O5S/c17-8-3-7(4-9(18)12(8)19)10-5-22(21-20-10)13-14(25)11(6-24)27-16(15(13)26)28-2-1-23/h3-5,11,13-16,23-26H,1-2,6H2/t11-,13+,14+,15-,16+/m1/s1
InChIKey	InChI	1.06	KRSSJWKEXDRKBW-CHUNWDLHSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCS[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	OCCS[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	c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)SCCO)CO)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)SCCO)CO)O

Feedback Form