1WJ

methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-beta-D-ribo-hexofuranoside

Created: 2013-07-10
Last modified:  2014-12-24

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count4
Bond Count56
Aromatic Bond Count10
2D diagram of 1WJ
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Chemical Component Summary

Namemethyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-beta-D-ribo-hexofuranoside
Systematic Name (OpenEye OEToolkits)6-azanyl-4-[2-[(2R,3R,4R,5R)-4,5-dimethoxy-3-oxidanyl-oxolan-2-yl]ethyl]-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
FormulaC18 H24 N6 O5
Molecular Weight404.42
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(OC)C4O)NC)N
SMILESCACTVS3.385CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](OC)[CH]4O)c2n1)N
SMILESOpenEye OEToolkits1.7.6CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(O4)OC)OC)O)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]4O)c2n1)N
Canonical SMILESOpenEye OEToolkits1.7.6 CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@H](O4)OC)OC)O)N=C(NC3=O)N
InChIInChI1.03 InChI=1S/C18H24N6O5/c1-20-18-21-9-6-8-11(22-17(19)24-15(8)26)7(12(9)23-18)4-5-10-13(25)14(27-2)16(28-3)29-10/h6,10,13-14,16,25H,4-5H2,1-3H3,(H2,20,21,23)(H3,19,22,24,26)/t10-,13-,14-,16-/m1/s1
InChIKeyInChI1.03 XTZFREKGNSFRGQ-DSPGLSBSSA-N

Related Resource References

Resource NameReference
PubChem 135566850, 117071872