ISDA: 8OJI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VPH

IUPAC Name: methyl (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfanyl-oxane-2-carboxylate

Formal Charge: 0

Type: 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 H14 O6 S

Molecular weight: 238.258

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl (2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfanyl-oxane-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H14O6S/c1-13-8(12)6-7(15)5(11)4(10)3(2-9)14-6/h3-7,9-11,15H,2H2,1H3/t3-,4+,5+,6-,7?/m1/s1
InChIKey	InChI	1.06	UYGITGUNLYPQLW-TVPFVARWSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1S
SMILES	CACTVS	3.385	COC(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)S
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)C1C(C(C(C(O1)CO)O)O)S