ISDA: 9U8R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L8W

IUPAC Name: 2-azanyl-6-oxidanylidene-1~{H}-1,3,5-triazine-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ncnc[nH]1

InChI: InChI=1S/C3H3N3O/c7-3-5-1-4-2-6-3/h1-2H,(H,4,5,6,7)

InChI Key: OPOJRMTZHYUKLY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C4 H4 N4 O3

Molecular weight: 156.100

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-azanyl-6-oxidanylidene-1~{H}-1,3,5-triazine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C4H4N4O3/c5-3-6-1(2(9)10)7-4(11)8-3/h(H,9,10)(H3,5,6,7,8,11)
InChIKey	InChI	1.06	OOQZQXLIGLORLI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=NC(=NC(=O)N1)C(O)=O
SMILES	CACTVS	3.385	NC1=NC(=NC(=O)N1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1(=NC(=O)NC(=N1)N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	C1(=NC(=O)NC(=N1)N)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	135478884