ISDA: 33YP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KOW

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

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

InChI: InChI=1S/C17H19N5OS/c1-2-4-13(5-3-1)9-24-10-14-6-18-8-16(23-14)22-12-21-15-7-19-11-20-17(15)22/h1-5,7,11-12,14,16,18H,6,8-10H2/t14-,16+/m0/s1

InChI Key: NSEHFBANCQTSAF-GOEBONIOSA-N

Physiochemical Descriptor:

Formula: C18 H20 N6 O3 S

Molecular weight: 400.455

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H20N6O3S/c19-16-15-17(22-9-21-16)24(10-23-15)14-6-20-5-13(27-14)8-28-7-11-2-1-3-12(4-11)18(25)26/h1-4,9-10,13-14,20H,5-8H2,(H,25,26)(H2,19,21,22)/t13-,14+/m0/s1
InChIKey	InChI	1.06	WKQAPDQFMAZIBN-UONOGXRCSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@H]3CNC[C@@H](CSCc4cccc(c4)C(O)=O)O3
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3CNC[CH](CSCc4cccc(c4)C(O)=O)O3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)CSC[C@@H]2CNC[C@@H](O2)n3cnc4c3ncnc4N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)CSCC2CNCC(O2)n3cnc4c3ncnc4N

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