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P-Chlorobenzoyl Decitabine Beta

CAT: 1596-AR-D06067-01Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D06067-01Size:50 Units
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CAS Number
1442660-66-3
Synonyms
(2R,3S,5R) -5- (4-Amino-2-oxo-1,3,5-triazin-1 (2H) -yl) -2- (hydroxymethyl) tetrahydrofuran-3-yl 4-chlorobenzoate
Molecular Formula
C15H15ClN4O5
Molecular Weight
366.8
API Name
Decitabine

Chemical Information

Decitabine Impurity 29
CAS Number1442660-66-3
PubChem CID172866616
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
Molecular FormulaC15H15ClN4O5
Molecular Weight366.75
XLogP0.7
Topological Polar Surface Area127
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity590
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H15ClN4O5/c16-9-3-1-8(2-4-9)13(22)25-10-5-12(24-11(10)6-21)20-7-18-14(17)19-15(20)23/h1-4,7,10-12,21H,5-6H2,(H2,17,19,23)/t10-,11+,12+/m0/s1
InChIKey
PYHVFGPDLZGVBG-QJPTWQEYSA-N
Chemical Structure
2D Structure
2D structure of Decitabine Impurity 29
CAS: 1442660-66-3
CID: 172866616
Formula: C15H15ClN4O5
MW: 366.75
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.75
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass366.0730973
Monoisotopic Mass366.0730973
Topological Polar Surface Area127 Ų
Heavy Atom Count25
Formal Charge0
Complexity590
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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