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8DD : Summary

Code

8DD

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(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

Formal charge

0

Molecular weight

427.201 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

FEPFWQCDWZFLGY-KVQBGUIXSA-N
8DD

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned