TI8

3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate

Created: 2016-12-05
Last modified:  2017-03-01

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count4
Bond Count62
Aromatic Bond Count16
2D diagram of TI8
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Chemical Component Summary

Name3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate
Systematic Name (OpenEye OEToolkits)3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate
FormulaC22 H25 Cl N6 O5
Molecular Weight488.924
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1ncnc2n([CH]3O[CH](CCCOC(=O)C=C)[CH](O)[CH]3O)c(NCc4ccc(Cl)cc4)nc12
SMILESOpenEye OEToolkits2.0.6C=CC(=O)OCCCC1C(C(C(O1)n2c3c(c(ncn3)N)nc2NCc4ccc(cc4)Cl)O)O
Canonical SMILESCACTVS3.385 Nc1ncnc2n([C@@H]3O[C@H](CCCOC(=O)C=C)[C@@H](O)[C@H]3O)c(NCc4ccc(Cl)cc4)nc12
Canonical SMILESOpenEye OEToolkits2.0.6 C=CC(=O)OCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCc4ccc(cc4)Cl)O)O
InChIInChI1.03 InChI=1S/C22H25ClN6O5/c1-2-15(30)33-9-3-4-14-17(31)18(32)21(34-14)29-20-16(19(24)26-11-27-20)28-22(29)25-10-12-5-7-13(23)8-6-12/h2,5-8,11,14,17-18,21,31-32H,1,3-4,9-10H2,(H,25,28)(H2,24,26,27)/t14-,17-,18-,21-/m1/s1
InChIKeyInChI1.03 XOSUZIPWVSJZRF-HAXDFEGKSA-N

Related Resource References

Resource NameReference
PubChem 124219467