ISDA: 33YO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KOX

IUPAC Name: 3-[[(2S,6R)-6-(6-aminopurin-9-yl)morpholin-2-yl]methylsulfanyl]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(SC[C@@H]2CNC[C@H](n3cnc4cncnc43)O2)cc1

InChI: InChI=1S/C16H17N5OS/c1-2-4-13(5-3-1)23-9-12-6-17-8-15(22-12)21-11-20-14-7-18-10-19-16(14)21/h1-5,7,10-12,15,17H,6,8-9H2/t12-,15+/m0/s1

InChI Key: NWWVWLXBSRULRA-SWLSCSKDSA-N

Physiochemical Descriptor:

Formula: C17 H18 N6 O3 S

Molecular weight: 386.428

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[[(2~{S},6~{R})-6-(6-aminopurin-9-yl)morpholin-2-yl]methylsulfanyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H18N6O3S/c18-15-14-16(21-8-20-15)23(9-22-14)13-6-19-5-11(26-13)7-27-12-3-1-2-10(4-12)17(24)25/h1-4,8-9,11,13,19H,5-7H2,(H,24,25)(H2,18,20,21)/t11-,13+/m0/s1
InChIKey	InChI	1.06	FDIVTNPWGYZEAL-WCQYABFASA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@H]3CNC[C@@H](CSc4cccc(c4)C(O)=O)O3
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3CNC[CH](CSc4cccc(c4)C(O)=O)O3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)SC[C@@H]2CNC[C@@H](O2)n3cnc4c3ncnc4N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)SCC2CNCC(O2)n3cnc4c3ncnc4N)C(=O)O