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KT0

Summary
Name:5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine
Formula:C17 H18 N6 O8 S
Formal charge:0
Formula weight:466.425 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine
OpenEye OEToolkits2.0.7[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(2-hydroxyphenyl)carbonylsulfamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1ccccc1C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI1.03InChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
InChIKeyInChI1.03SABYITLYKSVAAD-CNEMSGBDSA-N
SMILES_CANONICALCACTVS3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4ccccc4O)[CH](O)[CH]3O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O

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PDB entries from 2024-06-12

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