1ZZ

5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine

Created:	2010-03-04
Last modified:	2011-06-04

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4 entries where 1ZZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	4
Bond Count	74
Aromatic Bond Count	10

2D diagram of 1ZZ

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Chemical Component Summary
Name	5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] dodecanoate
Formula	C₂₂ H₃₆ N₅ O₈ P
Molecular Weight	529.524
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(OC(=O)CCCCCCCCCCC)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.370	CCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES	CACTVS	3.370	CCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCCCCCCCCCC(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI	InChI	1.03	InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
InChIKey	InChI	1.03	IKBWVSPLSBIYSK-CIVUBGFFSA-N

Related Resource References

Resource Name	Reference
PubChem	25113192
ChEBI	CHEBI:84312

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