JPE

[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate

Created: 2019-03-14
Last modified:  2020-01-22

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count5
Bond Count60
Aromatic Bond Count16
2D diagram of JPE
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Chemical Component Summary

Name[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
FormulaC18 H22 N8 O8 S
Molecular Weight510.481
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(nc23)c4cccnc4
SMILESOpenEye OEToolkits2.0.7c1cc(cnc1)c2nc(c3c(n2)n(cn3)C4C(C(C(O4)COS(=O)(=O)NC(=O)C(CO)N)O)O)N
Canonical SMILESCACTVS3.385 N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23)c4cccnc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cnc1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N
InChIInChI1.03 InChI=1S/C18H22N8O8S/c19-9(5-27)17(30)25-35(31,32)33-6-10-12(28)13(29)18(34-10)26-7-22-11-14(20)23-15(24-16(11)26)8-2-1-3-21-4-8/h1-4,7,9-10,12-13,18,27-29H,5-6,19H2,(H,25,30)(H2,20,23,24)/t9-,10+,12+,13+,18+/m0/s1
InChIKeyInChI1.03 AJLUWRJYNKUFKX-OBXKABKQSA-N

Related Resource References

Resource NameReference
PubChem 145829192