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IDC : Summary

Code

IDC

One-letter code

X

Molecule name

(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S,6R)-2-[[(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[2,1-f]pyridin-6-yl]oxy]-6- (hydroxymethyl)oxane-3,4,5-triol

Formula

C14 H22 N2 O9

Formal charge

0

Molecular weight

362.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(C2C(O)C(O)c1nccn1C2CO)C3OC(C(O)C(O)C3O)CO
SMILES CACTVS 3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)c3nccn3[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 c1cn2c(n1)C(C(C(C2CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)c3nccn3[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cn2c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12-,14+/m1/s1

IUPAC InChI key

CSXOUJBOYXGFCL-OFKZETBZSA-N
IDC

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

BGC

Defined at

1999-08-03

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned