726

6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Created: 2016-08-15
Last modified:  2017-08-30

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count5
Bond Count66
Aromatic Bond Count10
2D diagram of 726
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Chemical Component Summary

Name6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
Systematic Name (OpenEye OEToolkits)6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
FormulaC21 H30 N6 O6
Molecular Weight462.5
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](OC)[CH](OC)[CH]4OC)c2n1)N
SMILESOpenEye OEToolkits2.0.5CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(C(O4)OC)OC)OC)OC)N=C(NC3=O)N
Canonical SMILESCACTVS3.385 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@H](OC)[C@H](OC)[C@@H](OC)[C@@H]4OC)c2n1)N
Canonical SMILESOpenEye OEToolkits2.0.5 CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OC)OC)OC)OC)N=C(NC3=O)N
InChIInChI1.03 InChI=1S/C21H30N6O6/c1-23-21-24-11-8-10-13(25-20(22)27-18(10)28)9(14(11)26-21)6-7-12-15(29-2)16(30-3)17(31-4)19(32-5)33-12/h8,12,15-17,19H,6-7H2,1-5H3,(H2,23,24,26)(H3,22,25,27,28)/t12-,15-,16+,17-,19+/m1/s1
InChIKeyInChI1.03 IXUIMEBGCTWFOR-ZIIYPAMZSA-N

Related Resource References

Resource NameReference
PubChem 129900092, 135567221