C2R

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Summary

Name:5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Synonyms:CAIR
4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
Formula:C9 H14 N3 O9 P
Formal charge:0
Molecular weight:339.196 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
OpenEye OEToolkits1.5.05-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
SMILES_CANONICALCACTVS3.341Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
SMILESCACTVS3.341Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O
SMILESOpenEye OEToolkits1.5.0c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O
InChIInChI1.03InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1
InChIKeyInChI1.03XFVULMDJZXYMSG-ZIYNGMLESA-N
168889
PDB entries from 2020-09-16