8OX

6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one

Created:	2010-05-19
Last modified:	2021-03-01

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1 entries where 8OX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	4
Bond Count	35
Aromatic Bond Count	6

2D diagram of 8OX

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Chemical Component Summary
Name	6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
Synonyms	8-oxoadenosine
Systematic Name (OpenEye OEToolkits)	6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
Formula	C₁₀ H₁₃ N₅ O₅
Molecular Weight	283.241
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2Nc1c(ncnc1N2C3OC(C(O)C3O)CO)N
SMILES	CACTVS	3.370	Nc1ncnc2N([CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)Nc12
SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)CO)O)O)N
Canonical SMILES	CACTVS	3.370	Nc1ncnc2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)Nc12
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI	InChI	1.03	InChI=1S/C10H13N5O5/c11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,14,19)(H2,11,12,13)/t3-,5-,6-,9-/m1/s1
InChIKey	InChI	1.03	UEHOMUNTZPIBIL-UUOKFMHZSA-N

Related Resource References

Resource Name	Reference
PubChem	96852
ChEMBL	CHEMBL1614817

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