QQX

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

Created: 2012-10-30
Last modified:  2021-03-13

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count5
Bond Count37
Aromatic Bond Count10
2D diagram of QQX
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
SynonymsADENOSINE-2',3'-CYCLOPHOSPHOROTHIOATE
Systematic Name (OpenEye OEToolkits)[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
FormulaC10 H12 N5 O5 P S
Molecular Weight345.272
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01S=P1(OC2C(OC(C2O1)CO)n3c4ncnc(N)c4nc3)O
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[P](O)(=S)O[CH]34
SMILESOpenEye OEToolkits1.9.2c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=S)(O4)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[P@](O)(=S)O[C@@H]34
Canonical SMILESOpenEye OEToolkits1.9.2 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[P@](=S)(O4)O)N
InChIInChI1.03 InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)18-10)19-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21+/m1/s1
InChIKeyInChI1.03 OMSUUENXGWGOLC-LHKKBNDGSA-N