76J

[(2~{S},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-pentyl-azanium

Created: 2016-09-06
Last modified:  2016-10-05

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Chemical Details

Formal Charge2
Atom Count67
Chiral Atom Count6
Bond Count69
Aromatic Bond Count10
2D diagram of 76J
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Chemical Component Summary

Name[(2~{S},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-pentyl-azanium
Systematic Name (OpenEye OEToolkits)[(2~{S},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-pentyl-azanium
FormulaC20 H35 N7 O5
Molecular Weight453.536
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCC[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits2.0.5CCCCC[NH2+]C(CCC(C(=O)O)[NH3+])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILESCACTVS3.385 CCCCC[NH2+][C@@H](CC[C@H]([NH3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits2.0.5 CCCCC[NH2+][C@@H](CC[C@@H](C(=O)O)[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChIInChI1.03 InChI=1S/C20H33N7O5/c1-2-3-4-7-23-11(5-6-12(21)20(30)31)8-13-15(28)16(29)19(32-13)27-10-26-14-17(22)24-9-25-18(14)27/h9-13,15-16,19,23,28-29H,2-8,21H2,1H3,(H,30,31)(H2,22,24,25)/p+2/t11-,12-,13+,15+,16+,19+/m0/s1
InChIKeyInChI1.03 RFJREUSTWBSNNC-OAVPVUAOSA-P

Related Resource References

Resource NameReference
PubChem 122172846