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2- (4-Methylbenzyl) thioadenosine

CAT: 0931-TNU0985-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TNU0985-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2095417-16-4
Target
Others, Nucleoside Antimetabolite/Analog
Related Pathways
Others, Cell Cycle/Checkpoint, DNA Damage/DNA Repair
Bioactivity
2- (4-Methylbenzyl) thioadenosine is a Nucleoside Derivative - 2-Modified purine nucleoside.
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=C(SCC4=CC=C(C)C=C4)N3)O[C@H](CO)[C@H]1O
Molecular Formula
C18H21N5O4S
Molecular Weight
403.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 168449349
CAS Number2095417-16-4
PubChem CID168449349
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[(4-methylphenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular FormulaC18H21N5O4S
Molecular Weight403.5
XLogP1.7
Topological Polar Surface Area165
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity526
SMILES
CC1=CC=C(C=C1)CSC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C18H21N5O4S/c1-9-2-4-10(5-3-9)7-28-18-21-15(19)12-16(22-18)23(8-20-12)17-14(26)13(25)11(6-24)27-17/h2-5,8,11,13-14,17,24-26H,6-7H2,1H3,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
InChIKey
CNHLXSDJHZQQGY-LSCFUAHRSA-N
Chemical Structure
2D Structure
2D structure of CID 168449349
CAS: 2095417-16-4
CID: 168449349
Formula: C18H21N5O4S
MW: 403.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.5
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass403.13142534
Monoisotopic Mass403.13142534
Topological Polar Surface Area165 Ų
Heavy Atom Count28
Formal Charge0
Complexity526
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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Alternative Products

CatalogName
HY-1545212- (4-Methylbenzyl) thioadenosine
MBS58265792-(4-Methylbenzyl)thioadenosine
HY-1528074’-Thioadenosine
NT162617-014'-Thioadenosine
HY-1545232- (4-Cyanobenzyl) thioadenosine
MBS58265812-(4-Cyanobenzyl)thioadenosine
HY-1545222- (2,4-Dichlorobenzyl) thioadenosine
MBS58265802-(2,4-Dichlorobenzyl)thioadenosine
A5772845'-S-(4-Aminophenyl)-5'-thioadenosine
465523S-5'-S-[4-Methoxy-4-oxo-3-[ (trifluoroacetyl) amino]butyl]-5'-thioadenosine

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