8Q2

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

Created: 2017-02-22
Last modified:  2017-12-13

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count5
Bond Count66
Aromatic Bond Count16
2D diagram of 8Q2
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Chemical Component Summary

Name[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate
FormulaC22 H25 N7 O8 S
Molecular Weight547.541
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccc(OCC#C)cc4
SMILESOpenEye OEToolkits2.0.6C#CCOc1ccc(cc1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
Canonical SMILESCACTVS3.385 N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccc(OCC#C)cc4
Canonical SMILESOpenEye OEToolkits2.0.6 C#CCOc1ccc(cc1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
InChIInChI1.03 InChI=1S/C22H25N7O8S/c1-2-7-35-13-5-3-12(4-6-13)14(23)8-16(30)28-38(33,34)36-9-15-18(31)19(32)22(37-15)29-11-27-17-20(24)25-10-26-21(17)29/h1,3-6,10-11,14-15,18-19,22,31-32H,7-9,23H2,(H,28,30)(H2,24,25,26)/t14-,15+,18+,19+,22+/m0/s1
InChIKeyInChI1.03 SOQSTTVKSPLYCJ-KSHOWADASA-N

Related Resource References

Resource NameReference
PubChem 131842053