ISDA: 10OH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C9K

IUPAC Name: (2R,3R,4S,5S)-6-hydrazinyl-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=NCCCC1

InChI: InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2

InChI Key: DWKUKQRKVCMOLP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H13 N3 O4

Molecular weight: 191.185

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 6

Rotatable Bonds: 6

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R,3R,4S,5S)-6-hydrazinyl-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
OpenEye OEToolkits	3.1.0.0	(2~{R},3~{R},4~{S},5~{S})-6-diazanyl-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1C(O)C(O)C(NN)=NC1CO
InChI	InChI	1.06	InChI=1S/C6H13N3O4/c7-9-6-5(13)4(12)3(11)2(1-10)8-6/h2-5,10-13H,1,7H2,(H,8,9)/t2-,3-,4+,5-/m1/s1
InChIKey	InChI	1.06	UZPSVVDRNTZEOM-SQOUGZDYSA-N
SMILES_CANONICAL	CACTVS	3.385	NNC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SMILES	CACTVS	3.385	NNC1=N[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C([C@@H]1[C@H]([C@@H]([C@H](C(=N1)NN)O)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	C(C1C(C(C(C(=N1)NN)O)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	55279386