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3-deazaneplanocin A HCl

CAT: 0931-T6360-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T6360-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120964-45-6
Target
Histone Methyltransferase, Virus Protease
Related Pathways
Microbiology/Virology, Chromatin/Epigenetic
Purity
0.989
Bioactivity
3-deazaneplanocin A HCl is both an S-adenosyl-l-homocysteine hydrolase inhibitor and an enhancer of zeste homolog 2 (EZH2) inhibitor.
Smiles
Cl.Nc1nccc2n(cnc12)C1C=C(CO)C(O)C1O
Molecular Formula
C12H15ClN4O3
Molecular Weight
298.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Deazaneplanocin A hydrochloride
CAS Number120964-45-6
PubChem CID14563109
IUPAC Name(1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol;hydrochloride
Molecular FormulaC12H15ClN4O3
Molecular Weight298.72
Topological Polar Surface Area117
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity378
SMILES
C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N.Cl
InChI
InChI=1S/C12H14N4O3.ClH/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19;/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14);1H/t8-,10-,11+;/m1./s1
InChIKey
UNSKMHKAFPRFTI-FDKLLANESA-N
Chemical Structure
2D Structure
2D structure of 3-Deazaneplanocin A hydrochloride
CAS: 120964-45-6
CID: 14563109
Formula: C12H15ClN4O3
MW: 298.72
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.72
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass298.0832680
Monoisotopic Mass298.0832680
Topological Polar Surface Area117 Ų
Heavy Atom Count20
Formal Charge0
Complexity378
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

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007577-013-Deazaneplanocin A
A1905-253-Deazaneplanocin,DZNep
BD164895-013-Deazaneplanocin hydrochloride
HY-12186-013-Deazaneplanocin A (hydrochloride)
2444-2503-Deazaneplanocin A hydrochloride
4063783-deazaneplanocin A HCl
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