H6Y

8-OXO-ADENOSINE-5'-TRIPHOSPHATE

Created:	2016-01-06
Last modified:	2016-07-20

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1 entries where H6Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	50
Aromatic Bond Count	6

2D diagram of H6Y

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Chemical Component Summary
Name	8-OXO-ADENOSINE-5'-TRIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(6-azanyl-8-oxidanylidene-7H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₁₀ H₁₆ N₅ O₁₄ P₃
Molecular Weight	523.18
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2N([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12
SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)Nc12
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C10H16N5O14P3/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey	InChI	1.03	CAIHKAFUTAIAPY-UUOKFMHZSA-N

Related Resource References

Resource Name	Reference
PubChem	129627

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.