G71

N-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid

Created: 2014-06-04
Last modified:  2016-04-20

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count57
Aromatic Bond Count10
2D diagram of G71
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Chemical Component Summary

NameN-({5-[4-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[[5-[4-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl]carbonylamino]pentanedioic acid
FormulaC20 H23 N5 O6 S
Molecular Weight461.492
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N2c3nc(CCCCc1sc(C(NC(CCC(=O)O)C(O)=O)=O)cc1)cc3C(N=C2N)=O
SMILESCACTVS3.385NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1
SMILESOpenEye OEToolkits1.9.2c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 NC1=NC(=O)c2cc(CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
InChIKeyInChI1.03 ADFLVKAWSSGDBU-ZDUSSCGKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL590740
PubChem 46179980, 135567028
ChEMBL CHEMBL590740