EUS

N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]methanesulfonamide

Created:2018-02-01
Last modified:  2018-07-25

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count11
Bond Count76
Aromatic Bond Count0
2D diagram of EUS
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Chemical Component Summary

NameN-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]methanesulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-4-[[(2~{S},3~{R})-6-(aminomethyl)-3-azanyl-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-5-azanyl-2-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]methanesulfonamide
FormulaC20 H39 N5 O9 S
Molecular Weight525.617
TypeSACCHARIDE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CS(=O)(NC2CC(N)C(OC1OC(=CCC1N)CN)C(C2OC3C(C(C(C)(CO3)O)NC)O)O)=O
SMILESCACTVS3.385CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3OC(=CC[CH]3N)CN)[CH](N)C[CH]2N[S](C)(=O)=O
SMILESOpenEye OEToolkits2.0.6CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)NS(=O)(=O)C)O
Canonical SMILESCACTVS3.385 CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H](N)C[C@H]2N[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)NS(=O)(=O)C)O
InChIInChI1.03 InChI=1S/C20H39N5O9S/c1-20(28)8-31-19(14(27)17(20)24-2)34-16-12(25-35(3,29)30)6-11(23)15(13(16)26)33-18-10(22)5-4-9(7-21)32-18/h4,10-19,24-28H,5-8,21-23H2,1-3H3/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyInChI1.03 YMZLOLIFCOUGLA-CPIRLDNISA-N

Related Resource References

Resource NameReference
PubChem 90453081