ISDA: 2XGM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LXN

IUPAC Name: ALLOXAN

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)C(=O)C(=O)N1

InChI: InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)

InChI Key: HIMXGTXNXJYFGB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C4 H2 N2 O4

Molecular weight: 142.070

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 0

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	pyrimidine-2,4,5,6(1H,3H)-tetrone
OpenEye OEToolkits	1.6.1	1,3-diazinane-2,4,5,6-tetrone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(=O)NC(=O)NC1=O
SMILES_CANONICAL	CACTVS	3.352	O=C1NC(=O)C(=O)C(=O)N1
SMILES	CACTVS	3.352	O=C1NC(=O)C(=O)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	C1(=O)C(=O)NC(=O)NC1=O
SMILES	OpenEye OEToolkits	1.6.1	C1(=O)C(=O)NC(=O)NC1=O
InChI	InChI	1.03	InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
InChIKey	InChI	1.03	HIMXGTXNXJYFGB-UHFFFAOYSA-N

Chemical Database Mapping