ISDA: 9SAL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JM0

IUPAC Name: (2~{S},3~{S},4~{R},5~{R})-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(SC[C@@H]3CC[C@H](n4cnc5cncnc54)O3)nc2c1

InChI: InChI=1S/C17H15N5OS2/c1-2-4-14-12(3-1)21-17(25-14)24-8-11-5-6-15(23-11)22-10-20-13-7-18-9-19-16(13)22/h1-4,7,9-11,15H,5-6,8H2/t11-,15+/m0/s1

InChI Key: XRWZPPMBHLYSSM-XHDPSFHLSA-N

Physiochemical Descriptor:

Formula: C18 H18 N6 O3 S2

Molecular weight: 430.504

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S},3~{S},4~{R},5~{R})-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H18N6O3S2/c1-19-15-12-16(21-7-20-15)24(8-22-12)17-14(26)13(25)10(27-17)6-28-18-23-9-4-2-3-5-11(9)29-18/h2-5,7-8,10,13-14,17,25-26H,6H2,1H3,(H,19,20,21)/t10-,13-,14-,17-/m1/s1
InChIKey	InChI	1.06	LXTIEQOZGSBTHB-IWCJZZDYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O
SMILES	CACTVS	3.385	CNc1ncnc2n(cnc12)[CH]3O[CH](CSc4sc5ccccc5n4)[CH](O)[CH]3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSc4nc5ccccc5s4)O)O
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CSc4nc5ccccc5s4)O)O

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