ISDA: 1UHV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: DFX

IUPAC Name: 1,5-anhydro-2-deoxy-2-fluoro-D-xylitol

Formal Charge: 0

Type: D-saccharide

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: C5 H9 F O3

Molecular weight: 136.122

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	1,5-anhydro-2-deoxy-2-fluoro-D-xylitol
OpenEye OEToolkits	1.5.0	(3R,4S,5S)-5-fluorooxane-3,4-diol
PDB-CARE	1.0	D-1-deoxy-Xylp2fluoro

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC1COCC(O)C1O
SMILES_CANONICAL	CACTVS	3.341	O[C@@H]1COC[C@H](F)[C@H]1O
SMILES	CACTVS	3.341	O[CH]1COC[CH](F)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C1[C@H]([C@@H]([C@H](CO1)F)O)O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C(CO1)F)O)O
InChI	InChI	1.03	InChI=1S/C5H9FO3/c6-3-1-9-2-4(7)5(3)8/h3-5,7-8H,1-2H2/t3-,4+,5+/m0/s1
InChIKey	InChI	1.03	YIJTWYXBSRZXRS-VPENINKCSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	5288048
ZINC	ZINC000015297146