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Decitabine USP Related Compound C

CAT: 1596-AR-D06026-01Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D06026-01Size:250 Units
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CAS Number
1140891-02-6
Synonyms
(2R,3S,5S) -5- (4-Amino-2-oxo-1,3,5-triazin-1 (2H) -yl) -2- (((4-chlorobenzoyl) oxy) methyl) tetrahydrofuran-3-yl 4-chlorobenzoate
API Name
Decitabine

Chemical Information

4-Amino-1-(3,5-bis-O-(4-chlorobenzoyl)-2-deoxy-alpha-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one
CAS Number1140891-02-6
PubChem CID67534037
IUPAC Name[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
Molecular FormulaC22H18Cl2N4O6
Molecular Weight505.3
XLogP3.6
Topological Polar Surface Area133
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity839
SMILES
C1[C@@H]([C@H](O[C@@H]1N2C=NC(=NC2=O)N)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H18Cl2N4O6/c23-14-5-1-12(2-6-14)19(29)32-10-17-16(34-20(30)13-3-7-15(24)8-4-13)9-18(33-17)28-11-26-21(25)27-22(28)31/h1-8,11,16-18H,9-10H2,(H2,25,27,31)/t16-,17+,18-/m0/s1
InChIKey
TWEZWUPSUOJPMB-KSZLIROESA-N
Chemical Structure
2D Structure
2D structure of 4-Amino-1-(3,5-bis-O-(4-chlorobenzoyl)-2-deoxy-alpha-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one
CAS: 1140891-02-6
CID: 67534037
Formula: C22H18Cl2N4O6
MW: 505.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.3
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass504.0603397
Monoisotopic Mass504.0603397
Topological Polar Surface Area133 Ų
Heavy Atom Count34
Formal Charge0
Complexity839
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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