ISDA: 9GKB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IMO

IUPAC Name: 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)oxy-purine-2,6-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(=O)c2c(nc(OC3CCNCC3)n2Cc2ccccc2)[nH]1

InChI: InChI=1S/C17H19N5O3/c23-15-13-14(19-16(24)21-15)20-17(25-12-6-8-18-9-7-12)22(13)10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2,(H2,19,21,23,24)

InChI Key: OGKQPXJXYZXIPB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H34 Cl N5 O5

Molecular weight: 520.021

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 2

Rotatable Bonds: 14

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)oxy-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H34ClN5O5/c1-24(2)13-18(14-25(3,4)31(24)35)36-22-27-20-19(30(22)15-16-7-9-17(26)10-8-16)21(33)29(11-6-12-32)23(34)28(20)5/h7-10,18,32,35H,6,11-15H2,1-5H3
InChIKey	InChI	1.06	GGFSSKYBGXFFBP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(OC4CC(C)(C)N(O)C(C)(C)C4)nc12
SMILES	CACTVS	3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(OC4CC(C)(C)N(O)C(C)(C)C4)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CC(CC(N1O)(C)C)Oc2nc3c(n2Cc4ccc(cc4)Cl)C(=O)N(C(=O)N3C)CCCO)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CC(CC(N1O)(C)C)Oc2nc3c(n2Cc4ccc(cc4)Cl)C(=O)N(C(=O)N3C)CCCO)C