C2R

5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID

Created:	2006-04-25
Last modified:	2020-05-27

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4 entries where C2R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	4
Bond Count	37
Aromatic Bond Count	5

2D diagram of C2R

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Chemical Component Summary
Name	5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Synonyms	CAIR; 4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
Systematic Name (OpenEye OEToolkits)	5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid
Formula	C₉ H₁₄ N₃ O₉ P
Molecular Weight	339.196
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
SMILES	CACTVS	3.341	Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O
Canonical SMILES	CACTVS	3.341	Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	XFVULMDJZXYMSG-ZIYNGMLESA-N

Related Resource References

Resource Name	Reference
PubChem	165388
ChEBI	CHEBI:28413

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