AYL

5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine

Created:	2010-06-28
Last modified:	2011-06-04

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1 entries where AYL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	4
Bond Count	60
Aromatic Bond Count	16

2D diagram of AYL

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Chemical Component Summary
Name	5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate
Formula	C₁₉ H₂₄ N₅ O₈ P
Molecular Weight	481.396
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(OCCCc1ccc(O)cc1)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCCCc4ccc(O)cc4)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CCCOP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCCCc4ccc(O)cc4)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CCCO[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
InChI	InChI	1.03	InChI=1S/C19H24N5O8P/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(32-19)8-31-33(28,29)30-7-1-2-11-3-5-12(25)6-4-11/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,28,29)(H2,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.03	AWKHKUUJFJBBRQ-NVQRDWNXSA-N

Related Resource References

Resource Name	Reference
PubChem	46864259

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