WAS

2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate

Created: 2020-10-05
Last modified:  2021-10-06

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count5
Bond Count66
Aromatic Bond Count6
2D diagram of WAS
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Chemical Component Summary

Name2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate
Systematic Name (OpenEye OEToolkits)2-[[4-(2-azanylhydrazinyl)-2-nitro-phenyl]amino]ethyl ~{N}-[2-[[(1~{S},2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]ethyl]carbamate
FormulaC18 H31 N7 O9
Molecular Weight489.48
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N(CCNC(=O)OCCNc1ccc(cc1[N+](=O)[O-])NNN)C2C(C(C(C(CO)(C2)O)O)O)O
SMILESCACTVS3.385NNNc1ccc(NCCOC(=O)NCCN[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c(c1)[N+]([O-])=O
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCNC2CC(C(C(C2O)O)O)(CO)O
Canonical SMILESCACTVS3.385 NNNc1ccc(NCCOC(=O)NCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O
InChIInChI1.03 InChI=1S/C18H31N7O9/c19-24-23-10-1-2-11(13(7-10)25(32)33)21-5-6-34-17(30)22-4-3-20-12-8-18(31,9-26)16(29)15(28)14(12)27/h1-2,7,12,14-16,20-21,23-24,26-29,31H,3-6,8-9,19H2,(H,22,30)/t12-,14-,15+,16-,18-/m0/s1
InChIKeyInChI1.03 RDKDXFWNGAUKLV-IJCAJFLPSA-N

Related Resource References

Resource NameReference
PubChem 156613454