ISDA: 9U8O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L8V

IUPAC Name: 2,5,6-tris(azanyl)-5~{H}-pyrimidin-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC=NC=N1

InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h2-3H,1H2

InChI Key: TZYQTWHRLVDYPL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C4 H7 N5 O

Molecular weight: 141.131

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 1

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,5,6-tris(azanyl)-5~{H}-pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h1H,5H2,(H4,6,7,8,9,10)/t1-/m0/s1
InChIKey	InChI	1.06	PEAFISCOWLJTEQ-SFOWXEAESA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1C(=NC(=NC1=O)N)N
SMILES	CACTVS	3.385	N[CH]1C(=NC(=NC1=O)N)N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1(C(=NC(=NC1=O)N)N)N
SMILES	OpenEye OEToolkits	2.0.7	C1(C(=NC(=NC1=O)N)N)N

Chemical Database Mapping

Database	Reference ID
PubChem	97032765
ZINC	ZINC000085346380