ISDA: 9W98

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EMK

IUPAC Name: 2-azanyl-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=NCCCN1

InChI: InChI=1S/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)

InChI Key: VBXZSFNZVNDOPB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H9 N3 O2

Molecular weight: 143.144

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 1

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(5~{R})-2-azanyl-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C5H9N3O2/c6-5-7-1-3(2-8-5)4(9)10/h3H,1-2H2,(H,9,10)(H3,6,7,8)
InChIKey	InChI	1.06	PZWMQJZDDYQYGN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=NC[C@@H](CN1)C(O)=O
SMILES	CACTVS	3.385	NC1=NC[CH](CN1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1[C@H](CN=C(N1)N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	C1C(CN=C(N1)N)C(=O)O

Chemical Database Mapping