ISDA: 9R2C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCS

IUPAC Name: 2-azanyl-6-cyclopentyl-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2cncnc2CN1C1CCCC1

InChI: InChI=1S/C11H13N3O/c15-11-9-5-12-7-13-10(9)6-14(11)8-3-1-2-4-8/h5,7-8H,1-4,6H2

InChI Key: HCHUFDIUKMBKAQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H14 N4 O

Molecular weight: 218.255

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-azanyl-6-cyclopentyl-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H14N4O/c12-11-13-5-8-9(14-11)6-15(10(8)16)7-3-1-2-4-7/h5,7H,1-4,6H2,(H2,12,13,14)
InChIKey	InChI	1.06	RUUUZPDEYNEEEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncc2C(=O)N(Cc2n1)C3CCCC3
SMILES	CACTVS	3.385	Nc1ncc2C(=O)N(Cc2n1)C3CCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c2c(nc(n1)N)CN(C2=O)C3CCCC3
SMILES	OpenEye OEToolkits	2.0.7	c1c2c(nc(n1)N)CN(C2=O)C3CCCC3

Chemical Database Mapping

Database	Reference ID
PubChem	52104808
ZINC	ZINC000041123029