ISDA: 1YHJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R6C

IUPAC Name: (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COc2ncnc3[nH]cnc23)cc1

InChI: InChI=1S/C12H10N4O/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)

InChI Key: ZZZXGPGVDJDFCJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H25 N5 O2

Molecular weight: 355.434

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 12

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2R)-2-{[6-(benzyloxy)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol
OpenEye OEToolkits	1.5.0	(2R)-2-[(6-phenylmethoxy-9-propan-2-yl-purin-2-yl)amino]butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)OCc3ccccc3
SMILES_CANONICAL	CACTVS	3.341	CC[C@H](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1
SMILES	CACTVS	3.341	CC[CH](CO)Nc1nc(OCc2ccccc2)c3ncn(C(C)C)c3n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@H](CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C
InChI	InChI	1.03	InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
InChIKey	InChI	1.03	HGADNQLEUZSUEJ-OAHLLOKOSA-N

Chemical Database Mapping