ISDA: 39ET

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JES

IUPAC Name: 2,6-anhydro-8-O-phosphono-D-erythro-D-galacto-octitol

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: C8 H17 O10 P

Molecular weight: 304.188

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 7

Rotatable Bonds: 12

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2,6-anhydro-8-O-phosphono-D-erythro-D-galacto-octitol
OpenEye OEToolkits	2.0.6	[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-ethyl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(OCC(O)C1C(C(C(C(O1)CO)O)O)O)O
InChI	InChI	1.03	InChI=1S/C8H17O10P/c9-1-4-5(11)6(12)7(13)8(18-4)3(10)2-17-19(14,15)16/h3-13H,1-2H2,(H2,14,15,16)/t3-,4+,5-,6-,7+,8-/m1/s1
InChIKey	InChI	1.03	FABAFTARSLBVBI-PPOMMRCSSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1O[C@H]([C@H](O)CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](COP(=O)(O)O)O)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.6	C(C1C(C(C(C(O1)C(COP(=O)(O)O)O)O)O)O)O