OOB

5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine

Created:	2015-05-04
Last modified:	2015-09-30

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2 entries where OOB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	4
Bond Count	52
Aromatic Bond Count	16

2D diagram of OOB

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Chemical Component Summary
Name	5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] benzoate
Formula	C₁₇ H₁₈ N₅ O₈ P
Molecular Weight	451.327
Type	RNA OH 5 PRIME TERMINUS

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(OP(=O)(O)OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)c4ccccc4
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccccc4)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4ccccc4)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChI	InChI	1.03	InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKey	InChI	1.03	PTJTVELTWZMHPG-XNIJJKJLSA-N

Related Resource References

Resource Name	Reference
PubChem	441016

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