ISDA: 9RR0

A1JIL
SCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JIL

IUPAC Name: (2~{S})-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N},3-dimethyl-3-oxidanyl-butanamide

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: C22 H29 F3 N4 O6 S

Molecular weight: 534.549

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 16

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N},3-dimethyl-3-oxidanyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H29F3N4O6S/c1-5-28(4)20(33)19(22(2,3)34)36-21-18(32)16(17(31)14(9-30)35-21)29-8-13(26-27-29)10-6-11(23)15(25)12(24)7-10/h6-8,14,16-19,21,30-32,34H,5,9H2,1-4H3/t14-,16+,17+,18-,19-,21+/m1/s1
InChIKey	InChI	1.06	QPPRMYTVPRKSIL-IHOKVULWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(C)C(=O)[C@@H](S[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C(C)(C)O
SMILES	CACTVS	3.385	CCN(C)C(=O)[CH](S[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)C(C)(C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(C)C(=O)[C@H](C(C)(C)O)S[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	CCN(C)C(=O)C(C(C)(C)O)SC1C(C(C(C(O1)CO)O)n2cc(nn2)c3cc(c(c(c3)F)F)F)O

Chemical Database Mapping

Database	Reference ID
PubChem	156636616

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