K38

(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-ynylamino]methyl]oxolane-3,4-diol

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

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count8
Bond Count73
Aromatic Bond Count20
2D diagram of K38
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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-ynylamino]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-ynylamino]methyl]oxolane-3,4-diol
FormulaC23 H27 N11 O7
Molecular Weight569.53
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N
InChIInChI1.03 InChI=1S/C23H27N11O7/c24-18-12-20(29-6-27-18)33(8-31-12)22-16(38)14(36)9(40-22)4-26-3-1-2-11-32-13-19(25)28-7-30-21(13)34(11)23-17(39)15(37)10(5-35)41-23/h6-10,14-17,22-23,26,35-39H,3-5H2,(H2,24,27,29)(H2,25,28,30)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1
InChIKeyInChI1.03 CGSYXPCXDPYUKS-MKWZPUSRSA-N

Related Resource References

Resource NameReference
PubChem 57411420