ISDA: 5FR0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SIZ

IUPAC Name: 2-deoxy-2-[(difluoroacetyl)amino]-beta-D-galactopyranose

Formal Charge: 0

Type: D-saccharide, beta linking

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCOCC1

InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

InChI Key: DHXVGJBLRPWPCS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H13 F2 N O6

Molecular weight: 257.189

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 5

Rotatable Bonds: 7

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	2,2-bis(fluoranyl)-N-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C8H13F2NO6/c9-6(10)7(15)11-3-5(14)4(13)2(1-12)17-8(3)16/h2-6,8,12-14,16H,1H2,(H,11,15)/t2-,3-,4+,5-,8-/m1/s1
InChIKey	InChI	1.03	QWUDJWPZSGMAGG-UXDJRKLDSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)F)[C@@H](O)[C@H]1O
SMILES	CACTVS	3.385	OC[CH]1O[CH](O)[CH](NC(=O)C(F)F)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C(F)F)O)O)O
SMILES	OpenEye OEToolkits	1.7.6	C(C1C(C(C(C(O1)O)NC(=O)C(F)F)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	118797893
ZINC	ZINC000584905674