ISDA: 33YM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KOZ

IUPAC Name: (1~{R},2~{S},3~{R})-3-[(6-aminopurin-9-yl)methyl]-2-azanyl-cyclobutan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2ncn(CC3CCC3)c2n1

InChI: InChI=1S/C10H12N4/c1-2-8(3-1)5-14-7-13-9-4-11-6-12-10(9)14/h4,6-8H,1-3,5H2

InChI Key: LLTVDZDGOXDHOT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H14 N6 O

Molecular weight: 234.258

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{R},2~{S},3~{R})-3-[(6-aminopurin-9-yl)methyl]-2-azanyl-cyclobutan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H14N6O/c11-7-5(1-6(7)17)2-16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2,11H2,(H2,12,13,14)/t5-,6-,7+/m1/s1
InChIKey	InChI	1.06	RVJPKJVJTIRLGJ-QYNIQEEDSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1[C@H](O)C[C@@H]1Cn2cnc3c(N)ncnc23
SMILES	CACTVS	3.385	N[CH]1[CH](O)C[CH]1Cn2cnc3c(N)ncnc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)C[C@H]3C[C@H]([C@H]3N)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1nc(c2c(n1)n(cn2)CC3CC(C3N)O)N