8DD

8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate

Created:	2010-01-09
Last modified:	2011-06-04

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1 entries where 8DD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	3
Bond Count	44
Aromatic Bond Count	6

2D diagram of 8DD

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Chemical Component Summary
Name	8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate
Systematic Name (OpenEye OEToolkits)	[(2R,3S,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula	C₁₀ H₁₅ N₅ O₁₀ P₂
Molecular Weight	427.201
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	Nc1ncnc2N([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3)C(=O)Nc12
SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)N(C(=O)N2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)O)O)N
Canonical SMILES	CACTVS	3.352	Nc1ncnc2N([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O3)C(=O)Nc12
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)N
InChI	InChI	1.03	InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1
InChIKey	InChI	1.03	FEPFWQCDWZFLGY-KVQBGUIXSA-N

Related Resource References

Resource Name	Reference
PubChem	49835951
ChEBI	CHEBI:71397, CHEBI:70963

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