KY5

(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol

Created: 2019-07-04
Last modified:  2020-03-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count4
Bond Count67
Aromatic Bond Count16
2D diagram of KY5
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
FormulaC21 H31 N9 O3
Molecular Weight457.529
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NCCCN(CCCNc1ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILESOpenEye OEToolkits2.0.7c1ccnc(c1)NCCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILESCACTVS3.385 NCCCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccnc(c1)NCCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChIInChI1.03 InChI=1S/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1
InChIKeyInChI1.03 YWUJVBSQHYBLFQ-HAXDFEGKSA-N

Related Resource References

Resource NameReference
PubChem 145994370