RRB

[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate

Created:2020-10-20
Last modified:  2020-10-28

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count5
Bond Count67
Aromatic Bond Count16
2D diagram of RRB
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Chemical Component Summary

Name[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
FormulaC22 H27 N5 O9 S
Molecular Weight537.543
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4cc(CO)cc(N)c34
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3c(cc(c4)CO)N)O)O)N)O
Canonical SMILESCACTVS3.385 N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4cc(CO)cc(N)c34
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3c(cc(c4)CO)N)O)O)N)O
InChIInChI1.03 InChI=1S/C22H27N5O9S/c23-14-6-12(8-28)7-16-18(14)27(10-25-16)22-20(31)19(30)17(36-22)9-35-37(33,34)26-21(32)15(24)5-11-1-3-13(29)4-2-11/h1-4,6-7,10,15,17,19-20,22,28-31H,5,8-9,23-24H2,(H,26,32)/t15-,17+,19+,20+,22+/m0/s1
InChIKeyInChI1.03 BKJCUHPLMCZZDC-JZACSSPNSA-N

Related Resource References

Resource NameReference
PubChem 154815699