ISDA: 9VSB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETH

IUPAC Name: 2-[3-[4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-1,2,3-triazol-1-yl]phenyl]ethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cc(Cn3cnc4cncnc43)nn2)cc1

InChI: InChI=1S/C14H11N7/c1-2-4-12(5-3-1)21-8-11(18-19-21)7-20-10-17-13-6-15-9-16-14(13)20/h1-6,8-10H,7H2

InChI Key: QXKGDXBHNWWQTF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H15 Cl N8 O2

Molecular weight: 398.806

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[3-[4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-1,2,3-triazol-1-yl]phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H15ClN8O2/c1-19-15-14-16(22-17(18)21-15)25(9-20-14)7-11-8-26(24-23-11)12-4-2-3-10(5-12)6-13(27)28/h2-5,8-9H,6-7H2,1H3,(H,27,28)(H,19,21,22)
InChIKey	InChI	1.06	OHLMAOWSBYRZII-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3cn(nn3)c4cccc(CC(O)=O)c4)cnc12
SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3cn(nn3)c4cccc(CC(O)=O)c4)cnc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cn(nn3)c4cccc(c4)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cn(nn3)c4cccc(c4)CC(=O)O