A2N

[(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate

Created: 2010-11-16
Last modified:  2021-03-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count8
Bond Count68
Aromatic Bond Count10
2D diagram of A2N
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Synonyms2'-N-Acetyl ADP ribose
Systematic Name (OpenEye OEToolkits)[[(2R,3S,4R,5R)-4-acetamido-3,5-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
FormulaC17 H26 N6 O14 P2
Molecular Weight600.368
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC1C(O)C(OC1O)COP(=O)(O)OP(=O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)O)C
SMILESCACTVS3.370CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O
SMILESOpenEye OEToolkits1.7.0CC(=O)NC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
Canonical SMILESCACTVS3.370 CC(=O)N[C@H]1[C@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O
Canonical SMILESOpenEye OEToolkits1.7.0 CC(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
InChIInChI1.03 InChI=1S/C17H26N6O14P2/c1-6(24)22-9-11(25)7(36-17(9)28)2-33-38(29,30)37-39(31,32)34-3-8-12(26)13(27)16(35-8)23-5-21-10-14(18)19-4-20-15(10)23/h4-5,7-9,11-13,16-17,25-28H,2-3H2,1H3,(H,22,24)(H,29,30)(H,31,32)(H2,18,19,20)/t7-,8-,9-,11-,12-,13-,16-,17-/m1/s1
InChIKeyInChI1.03 YKUBGMLROVEQHG-YUGVQSHHSA-N

Related Resource References

Resource NameReference
PubChem 23636413