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8-Chloroadenosine

CAT: 0127-BUP12100-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12100-03Size:25 mg
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CAS Number
34408-14-5
Synonyms
NSC 354258, NSC354258, 8-Cl-Ado, NSC-354258
Purity
=98%
Smiles
ClC=1N(C=2C(N1)=C(N)N=CN2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

Chemical Information

8-Chloroadenosine

8-Chloroadenosine is under investigation in clinical trial NCT02509546 (8-chloroadenosine in Treating Patients With Relapsed or Refractory Acute Myeloid Leukemia).

CAS Number34408-14-5
PubChem CID147569
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular FormulaC10H12ClN5O4
Molecular Weight301.69
XLogP-0.1
Topological Polar Surface Area140
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity367
SMILES
C1=NC(=C2C(=N1)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey
MHDPPLULTMGBSI-UUOKFMHZSA-N
Chemical Structure
2D Structure
2D structure of 8-Chloroadenosine
CAS: 34408-14-5
CID: 147569
Formula: C10H12ClN5O4
MW: 301.69
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.69
XLogP3-0.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass301.0577816
Monoisotopic Mass301.0577816
Topological Polar Surface Area140 Ų
Heavy Atom Count20
Formal Charge0
Complexity367
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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