E0V

4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine

Created:2017-11-21
Last modified:  2018-07-25

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count5
Bond Count66
Aromatic Bond Count15
2D diagram of E0V
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Chemical Component Summary

Name4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
Systematic Name (OpenEye OEToolkits)(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-[4,11-bis(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl]piperazin-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
FormulaC21 H27 N7 O6 S
Molecular Weight505.547
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C5(O)C(C(C(N1CCN(CC1)c4c3c(c2ccc(nc2s3)NC)nc(NC)n4)OC5C(=O)O)O)O
SMILESCACTVS3.385CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)n1
SMILESOpenEye OEToolkits2.0.6CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O)sc2n1
Canonical SMILESCACTVS3.385 CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)n1
Canonical SMILESOpenEye OEToolkits2.0.6 CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)sc2n1
InChIInChI1.03 InChI=1S/C21H27N7O6S/c1-22-10-4-3-9-11-16(35-18(9)24-10)17(26-21(23-2)25-11)27-5-7-28(8-6-27)19-14(31)12(29)13(30)15(34-19)20(32)33/h3-4,12-15,19,29-31H,5-8H2,1-2H3,(H,22,24)(H,32,33)(H,23,25,26)/t12-,13-,14+,15-,19+/m0/s1
InChIKeyInChI1.03 FTTVFXSMHOJZPZ-KVMGVCFTSA-N

Related Resource References

Resource NameReference
PubChem 134693806