ISDA: 2F2H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XTG

IUPAC Name: 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(O[C@H]2CCC[C@@H](CS[C@@H]3CCCCO3)O2)cc1

InChI: InChI=1S/C17H24O3S/c1-2-7-14(8-3-1)19-16-10-6-9-15(20-16)13-21-17-11-4-5-12-18-17/h1-3,7-8,15-17H,4-6,9-13H2/t15-,16+,17+/m0/s1

InChI Key: VLIPJLUJLKXJRD-GVDBMIGSSA-N

Physiochemical Descriptor:

Formula: C17 H23 N O11 S

Molecular weight: 449.430

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 6

Rotatable Bonds: 12

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	4-nitrophenyl 6-thio-6-S-alpha-D-xylopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits	1.5.0	(2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylmethyl]oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c3ccc(OC2OC(CSC1OCC(O)C(O)C1O)C(O)C(O)C2O)cc3
SMILES_CANONICAL	CACTVS	3.341	O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
SMILES	CACTVS	3.341	O[CH]1CO[CH](SC[CH]2O[CH](Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CS[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CSC3C(C(C(CO3)O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1
InChIKey	InChI	1.03	HQYVHBCTLFPWRQ-ZMFOIVQCSA-N

Chemical Database Mapping