ISDA: 31NP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KB4

IUPAC Name: (2~{R},3~{S},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide

Formal Charge: 0

Type: non-polymer

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: C7 H13 N O6

Molecular weight: 207.181

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 5

Rotatable Bonds: 6

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxane-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3+,4-,5+,6-/m1/s1
InChIKey	InChI	1.06	UKWLGCFJAVEFPE-FDROIEKHSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
SMILES	CACTVS	3.385	NC(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)N)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	C(C1C(C(C(C(O1)C(=O)N)O)O)O)O