ISDA: 13MW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUL

IUPAC Name: (7S)-6-(5-chloropyridin-2-yl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2nccnc2CN1c1ccccn1

InChI: InChI=1S/C11H8N4O/c16-11-10-8(12-5-6-14-10)7-15(11)9-3-1-2-4-13-9/h1-6H,7H2

InChI Key: YZJJLIDADSFTFG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H7 Cl N4 O2

Molecular weight: 262.652

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(7S)-6-(5-chloropyridin-2-yl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-one
OpenEye OEToolkits	3.1.0.0	(7~{S})-6-(5-chloranylpyridin-2-yl)-7-oxidanyl-7~{H}-pyrrolo[3,4-b]pyrazin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(nc1)N1C(=O)c2nccnc2C1O
InChI	InChI	1.06	InChI=1S/C11H7ClN4O2/c12-6-1-2-7(15-5-6)16-10(17)8-9(11(16)18)14-4-3-13-8/h1-5,10,17H/t10-/m0/s1
InChIKey	InChI	1.06	FUUXOEKDNNWZTR-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1N(c2ccc(Cl)cn2)C(=O)c3nccnc13
SMILES	CACTVS	3.385	O[CH]1N(c2ccc(Cl)cn2)C(=O)c3nccnc13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ncc1Cl)N2[C@H](c3c(nccn3)C2=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ncc1Cl)N2C(c3c(nccn3)C2=O)O

Chemical Database Mapping