ISDA: 9Q0O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CQ4

IUPAC Name: 6-(benzylsulfanyl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CSc2ncnc3c2ncn3[C@H]2CCCO2)cc1

InChI: InChI=1S/C16H16N4OS/c1-2-5-12(6-3-1)9-22-16-14-15(17-10-18-16)20(11-19-14)13-7-4-8-21-13/h1-3,5-6,10-11,13H,4,7-9H2/t13-/m1/s1

InChI Key: YHISQCQDLZXYIC-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C17 H19 N4 O7 P S

Molecular weight: 454.394

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 4

Rotatable Bonds: 11

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	6-(benzylsulfanyl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine
OpenEye OEToolkits	3.1.0.0	[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-(phenylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OCC1OC(n2cnc3c2ncnc3SCc2ccccc2)C(O)C1O
InChI	InChI	1.06	InChI=1S/C17H19N4O7PS/c22-13-11(6-27-29(24,25)26)28-17(14(13)23)21-9-20-12-15(21)18-8-19-16(12)30-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-23H,6-7H2,(H2,24,25,26)/t11-,13-,14-,17-/m1/s1
InChIKey	InChI	1.06	XJYCAAZAEVWHQR-LSCFUAHRSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(SCc4ccccc4)ncnc23
SMILES	CACTVS	3.385	O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(SCc4ccccc4)ncnc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CSc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CSc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O