7QM

(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside

Created: 2016-11-30
Last modified:  2017-11-01

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count15
Bond Count75
Aromatic Bond Count0
2D diagram of 7QM
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Chemical Component Summary

Name(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(aminomethyl)-5-azanyl-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4-diol
FormulaC19 H39 N5 O10
Molecular Weight497.54
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C3(O)C(OC1C(C(C(CC1N)N)OC2OC(CN)C(C(C2N)O)O)O)OC(CO)C(C3NC)O
SMILESCACTVS3.385CN[CH]1[CH](O)[CH](CO)O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O)[CH]1O
SMILESOpenEye OEToolkits2.0.6CNC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)N)N)N)CO)O
Canonical SMILESCACTVS3.385 CN[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.6 CN[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)N)CO)O
InChIInChI1.03 InChI=1S/C19H39N5O10/c1-24-10-11(26)8(4-25)32-19(14(10)29)34-17-6(22)2-5(21)16(15(17)30)33-18-9(23)13(28)12(27)7(3-20)31-18/h5-19,24-30H,2-4,20-23H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14+,15-,16+,17-,18+,19+/m0/s1
InChIKeyInChI1.03 DXFGBSJHOFHYGL-OADJNCRJSA-N

Related Resource References

Resource NameReference
PubChem 131750122