AOC

5'-O-prop-2-yn-1-yladenosine

Created:	2012-01-05
Last modified:	2012-01-05

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2 entries where AOC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	4
Bond Count	39
Aromatic Bond Count	10

2D diagram of AOC

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Chemical Component Summary
Name	5'-O-prop-2-yn-1-yladenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
Formula	C₁₃ H₁₅ N₅ O₄
Molecular Weight	305.289
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)COCC#C)N
SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#C)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.6	C#CCOCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#C)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C#CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI	InChI	1.03	InChI=1S/C13H15N5O4/c1-2-3-21-4-7-9(19)10(20)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKey	InChI	1.03	UZXXJOZIXHEZOC-QYVSTXNMSA-N

Related Resource References

Resource Name	Reference
PubChem	22885211

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