K3H

(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol

Created: 2019-04-16
Last modified:  2020-02-19

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count8
Bond Count76
Aromatic Bond Count20
2D diagram of K3H
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Chemical Component Summary

Name(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-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-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
FormulaC24 H29 N11 O7
Molecular Weight583.557
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
SMILESOpenEye OEToolkits2.0.7CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
Canonical SMILESCACTVS3.385 CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
Canonical SMILESOpenEye OEToolkits2.0.7 CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
InChIInChI1.03 InChI=1S/C24H29N11O7/c1-33(5-10-15(37)17(39)23(41-10)34-9-31-13-19(25)27-7-29-21(13)34)4-2-3-12-32-14-20(26)28-8-30-22(14)35(12)24-18(40)16(38)11(6-36)42-24/h7-11,15-18,23-24,36-40H,4-6H2,1H3,(H2,25,27,29)(H2,26,28,30)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1
InChIKeyInChI1.03 OPWBYPZWGGCZGG-KRSQEUQLSA-N

Related Resource References

Resource NameReference
PubChem 145925588