ISDA: 3ZO1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SIJ

IUPAC Name: 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1

InChI: InChI=1S/C14H20N6/c1-2-6-19-14(3-1)4-7-20(8-5-14)13-11-12(16-9-15-11)17-10-18-13/h9-10,19H,1-8H2,(H,15,16,17,18)

InChI Key: SLPPJSSITOXUMX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N6

Molecular weight: 272.349

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	9-(9H-purin-6-yl)-1,9-diazaspiro[5.5]undecane
OpenEye OEToolkits	1.9.2	9-(9H-purin-6-yl)-1,9-diazaspiro[5.5]undecane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c1c(ncnc1N3CCC2(NCCCC2)CC3)nc4
InChI	InChI	1.03	InChI=1S/C14H20N6/c1-2-6-19-14(3-1)4-7-20(8-5-14)13-11-12(16-9-15-11)17-10-18-13/h9-10,19H,1-8H2,(H,15,16,17,18)
InChIKey	InChI	1.03	SLPPJSSITOXUMX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCC2(CCN(CC2)c3ncnc4[nH]cnc34)NC1
SMILES	CACTVS	3.385	C1CCC2(CCN(CC2)c3ncnc4[nH]cnc34)NC1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCCN4)CC3
SMILES	OpenEye OEToolkits	1.9.2	c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCCN4)CC3

Chemical Database Mapping

Database	Reference ID
PubChem	70789254
ZINC	ZINC000095920627