67D

3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine

Created: 2016-02-10
Last modified:  2016-06-22

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count4
Bond Count66
Aromatic Bond Count24
2D diagram of 67D
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Chemical Component Summary

Name3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
FormulaC23 H23 N7 O7 S
Molecular Weight541.536
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01S(NC(CCc2c1ccccc1nc2)=O)(=O)(OCC6OC(n5c4c(c3n(ccn3)cn4)nc5)C(C6O)O)=O
SMILESCACTVS3.385O[CH]1[CH](O)[CH](O[CH]1CO[S](=O)(=O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45
SMILESOpenEye OEToolkits2.0.4c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OCC3C(C(C(O3)n4cnc5c4ncn6c5ncc6)O)O
Canonical SMILESCACTVS3.385 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[S](=O)(=O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc2c(c1)c(c[nH]2)CCC(=O)NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn6c5ncc6)O)O
InChIInChI1.03 InChI=1S/C23H23N7O7S/c31-17(6-5-13-9-25-15-4-2-1-3-14(13)15)28-38(34,35)36-10-16-19(32)20(33)23(37-16)30-12-26-18-21-24-7-8-29(21)11-27-22(18)30/h1-4,7-9,11-12,16,19-20,23,25,32-33H,5-6,10H2,(H,28,31)/t16-,19-,20-,23-/m1/s1
InChIKeyInChI1.03 QPCNFYXTDYZQFI-UGTJMOTHSA-N

Related Resource References

Resource NameReference
PubChem 121225437