JQS

5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid

Created: 2018-09-17
Last modified:  2018-10-24

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count4
Bond Count40
Aromatic Bond Count5
2D diagram of JQS
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Chemical Component Summary

Name5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)5-[(~{Z})-azanylmethylideneamino]-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid
FormulaC10 H15 N4 O9 P
Molecular Weight366.221
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2(ncn(C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C(O)=O
SMILESCACTVS3.385NC=Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILESOpenEye OEToolkits2.0.6c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CN)C(=O)O
Canonical SMILESCACTVS3.385 NC=Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits2.0.6 c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/N=C\N)C(=O)O
InChIInChI1.03 InChI=1S/C10H15N4O9P/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1
InChIKeyInChI1.03 CEVAZLJDKSQTJT-FJGDRVTGSA-N

Related Resource References

Resource NameReference
PubChem 137349605