ISDA: 9VRA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ES8

IUPAC Name: 2-chloranyl-~{N}-methyl-9-prop-2-ynyl-purin-6-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2nc[nH]c2n1

InChI: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

InChI Key: KDCGOANMDULRCW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H8 Cl N5

Molecular weight: 221.646

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-methyl-9-prop-2-ynyl-purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H8ClN5/c1-3-4-15-5-12-6-7(11-2)13-9(10)14-8(6)15/h1,5H,4H2,2H3,(H,11,13,14)
InChIKey	InChI	1.06	OMEZSUZYARERFA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nc(Cl)nc2n(CC#C)cnc12
SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(CC#C)cnc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)CC#C
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)CC#C