ISDA: 9H0T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IRO

IUPAC Name: 2-cyano-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]ethanamide

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: C9 H14 N2 O5

Molecular weight: 230.218

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-cyano-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H14N2O5/c1-4-6(13)7(14)8(15)9(16-4)11-5(12)2-3-10/h4,6-9,13-15H,2H2,1H3,(H,11,12)/t4-,6+,7+,8-,9-/m0/s1
InChIKey	InChI	1.06	RWJVLIIOWAOZCY-VDTAYCBBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1O[C@H](NC(=O)CC#N)[C@@H](O)[C@H](O)[C@@H]1O
SMILES	CACTVS	3.385	C[CH]1O[CH](NC(=O)CC#N)[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)NC(=O)CC#N)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1C(C(C(C(O1)NC(=O)CC#N)O)O)O