76H

[(2~{S},5~{R})-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]-propyl-azanium

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

Help

Find related ligands:

Chemical Details

Formal Charge2
Atom Count61
Chiral Atom Count6
Bond Count63
Aromatic Bond Count10
2D diagram of 76H
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[(2~{S},5~{R})-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]-propyl-azanium
Systematic Name (OpenEye OEToolkits)[(2~{S},5~{R})-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]-propyl-azanium
FormulaC18 H31 N7 O5
Molecular Weight425.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCC[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits2.0.5CCC[NH2+]C(CCC(C(=O)O)[NH3+])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILESCACTVS3.385 CCC[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 CCC[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/C18H29N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-27H,2-6,19H2,1H3,(H,28,29)(H2,20,22,23)/p+2/t9-,10+,11+,13+,14+,17+/m0/s1
InChIKeyInChI1.03 ZDIZXAAADLAUDS-BRZDOZMNSA-P

Related Resource References

Resource NameReference
PubChem 122172840