A2H

4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine

Created: 2015-02-03
Last modified:  2016-03-02

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Chemical Details

Formal Charge-3
Atom Count60
Chiral Atom Count5
Bond Count65
Aromatic Bond Count16
2D diagram of A2H
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Chemical Component Summary

Name4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine
Systematic Name (OpenEye OEToolkits)[(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-5'-chloranyl-2'-ethoxy-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl phosphate
FormulaC20 H22 B Cl N6 O9 P
Molecular Weight567.661
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCOc1ccc(Cl)c2[CH](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12
SMILESOpenEye OEToolkits1.7.6[B-]12(c3c(ccc(c3C(O1)CN)Cl)OCC)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]
Canonical SMILESCACTVS3.385 CCOc1ccc(Cl)c2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12
Canonical SMILESOpenEye OEToolkits1.7.6 [B-]12(c3c(ccc(c3[C@H](O1)CN)Cl)OCC)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]
InChIInChI1.03 InChI=1S/C20H24BClN6O9P/c1-2-32-10-4-3-9(22)13-11(5-23)35-21(14(10)13)36-16-12(6-33-38(29,30)31)34-20(17(16)37-21)28-8-27-15-18(24)25-7-26-19(15)28/h3-4,7-8,11-12,16-17,20H,2,5-6,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/q-1/p-2/t11-,12-,16-,17-,20-,21+/m1/s1
InChIKeyInChI1.03 QVHGEDIRODVXDV-RIMGRJFKSA-L

Related Resource References

Resource NameReference
PubChem 137348888