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8-Hydroxyadenosine

CAT: 0127-BUP20023-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20023-05Size:100 mg
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CAS Number
29851-57-8
Synonyms
8-Oxoadenosine
Purity
=98%
Smiles
[C@@H](N(CC(O)=O)CC(O)=O)(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC1=CC=C(N)C=C1

Chemical Information

8-Oxoadenosine
CAS Number29851-57-8
PubChem CID96852
IUPAC Name6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
Molecular FormulaC10H13N5O5
Molecular Weight283.24
XLogP-2.5
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity398
SMILES
C1=NC(=C2C(=N1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
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
UEHOMUNTZPIBIL-UUOKFMHZSA-N
Chemical Structure
2D Structure
2D structure of 8-Oxoadenosine
CAS: 29851-57-8
CID: 96852
Formula: C10H13N5O5
MW: 283.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight283.24
XLogP3-2.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass283.09166853
Monoisotopic Mass283.09166853
Topological Polar Surface Area154 Ų
Heavy Atom Count20
Formal Charge0
Complexity398
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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