FTG

(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide

Created: 2018-04-16
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count6
Bond Count88
Aromatic Bond Count22
2D diagram of FTG
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Chemical Component Summary

Name(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
Synonyms(S)-SKI-72
Systematic Name (OpenEye OEToolkits)(2~{S},5~{S})-5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-~{N}-[2-(4-hydroxyphenyl)ethyl]-6-[(phenylmethyl)amino]hexanamide
FormulaC31 H40 N8 O5
Molecular Weight604.7
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(C(CCC(CC3OC(n1c2ncnc(c2nc1)N)C(C3O)O)CNCc4ccccc4)N)NCCc5ccc(cc5)O
SMILESCACTVS3.385N[CH](CC[CH](CNCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CNCC(CCC(C(=O)NCCc2ccc(cc2)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILESCACTVS3.385 N[C@@H](CC[C@H](CNCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)CNC[C@@H](CC[C@@H](C(=O)NCCc2ccc(cc2)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
InChIInChI1.03 InChI=1S/C31H40N8O5/c32-23(30(43)35-13-12-19-6-9-22(40)10-7-19)11-8-21(16-34-15-20-4-2-1-3-5-20)14-24-26(41)27(42)31(44-24)39-18-38-25-28(33)36-17-37-29(25)39/h1-7,9-10,17-18,21,23-24,26-27,31,34,40-42H,8,11-16,32H2,(H,35,43)(H2,33,36,37)/t21-,23-,24+,26+,27+,31+/m0/s1
InChIKeyInChI1.03 BSSHHGWCSNARRG-FRWVVBMCSA-N

Related Resource References

Resource NameReference
PubChem 133107898