ISDA: 5OX0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B1H

IUPAC Name: (1S)-1,5-anhydro-1-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]-D-glucitol

Formal Charge: 0

Type: D-saccharide

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2n[nH]c([C@H]3CCCCO3)n2)cc1

InChI: InChI=1S/C13H15N3O/c1-2-6-10(7-3-1)12-14-13(16-15-12)11-8-4-5-9-17-11/h1-3,6-7,11H,4-5,8-9H2,(H,14,15,16)/t11-/m1/s1

InChI Key: CWDYDAKLXMGHTI-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C14 H16 N4 O7

Molecular weight: 352.299

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 5

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S)-1,5-anhydro-1-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]-D-glucitol
OpenEye OEToolkits	3.1.0.0	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-(4-nitrophenyl)-1~{H}-1,2,4-triazol-5-yl]oxane-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1C(O)C(O)C(OC1CO)c1nc(n[NH]1)c1ccc(cc1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C14H16N4O7/c19-5-8-9(20)10(21)11(22)12(25-8)14-15-13(16-17-14)6-1-3-7(4-2-6)18(23)24/h1-4,8-12,19-22H,5H2,(H,15,16,17)/t8-,9-,10+,11-,12-/m1/s1
InChIKey	InChI	1.06	UGGZQIXTNFFJRV-RMPHRYRLSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c3ccc(cc3)[N+]([O-])=O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(cc3)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-]

Chemical Database Mapping