8OD

[(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

Created:	2010-06-15
Last modified:	2011-06-04

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1 entries where 8OD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	4
Bond Count	45
Aromatic Bond Count	6

2D diagram of 8OD

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Chemical Component Summary
Name	[(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula	C₁₀ H₁₅ N₅ O₁₁ P₂
Molecular Weight	443.201
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)Nc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.370	Nc1ncnc2N([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=O)Nc12
SMILES	OpenEye OEToolkits	1.7.0	c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Canonical SMILES	CACTVS	3.370	Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[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[P@](=O)(O)OP(=O)(O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C10H15N5O11P2/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey	InChI	1.03	RKHXUJRVBUXHAN-UUOKFMHZSA-N

Related Resource References

Resource Name	Reference
PubChem	14212371

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