ISDA: 32SB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KEX

IUPAC Name: (7~{R})-2-azanyl-8-cyclopentyl-5,7-dimethyl-7~{H}-pteridin-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CN(C2CCCC2)c2ncncc2N1

InChI: InChI=1S/C11H14N4O/c16-10-6-15(8-3-1-2-4-8)11-9(14-10)5-12-7-13-11/h5,7-8H,1-4,6H2,(H,14,16)

InChI Key: LMZLNYOOHNTORM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H19 N5 O

Molecular weight: 261.323

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(7~{R})-2-azanyl-8-cyclopentyl-5,7-dimethyl-7~{H}-pteridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H19N5O/c1-8-12(19)17(2)10-7-15-13(14)16-11(10)18(8)9-5-3-4-6-9/h7-9H,3-6H2,1-2H3,(H2,14,15,16)/t8-/m1/s1
InChIKey	InChI	1.06	YXRLQDNFFZELDG-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1N(C2CCCC2)c3nc(N)ncc3N(C)C1=O
SMILES	CACTVS	3.385	C[CH]1N(C2CCCC2)c3nc(N)ncc3N(C)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)N)C
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)N(c2cnc(nc2N1C3CCCC3)N)C