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3-Toluoyl Decitabine

CAT: 1596-AR-D01697-01Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01697-01Size:250 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
183016-21-9
Synonyms
4-Amino-1-[2-deoxy-3-O- (4-methylbenzoyl) -?-D-erythro-pentofuranosyl]-1,3,5-triazin-2 (1H) -one
Molecular Formula
C16H18N4O5
Molecular Weight
346.34
API Name
Decitabine

Chemical Information

3-Toluoyl Decitabine
CAS Number183016-21-9
PubChem CID169447212
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzoate
Molecular FormulaC16H18N4O5
Molecular Weight346.34
XLogP0.5
Topological Polar Surface Area127
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity585
SMILES
CC1=CC=C(C=C1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N3C=NC(=NC3=O)N
InChI
InChI=1S/C16H18N4O5/c1-9-2-4-10(5-3-9)14(22)25-11-6-13(24-12(11)7-21)20-8-18-15(17)19-16(20)23/h2-5,8,11-13,21H,6-7H2,1H3,(H2,17,19,23)/t11-,12+,13+/m0/s1
InChIKey
SSLXSDIEMBZMAB-YNEHKIRRSA-N
Chemical Structure
2D Structure
2D structure of 3-Toluoyl Decitabine
CAS: 183016-21-9
CID: 169447212
Formula: C16H18N4O5
MW: 346.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.34
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass346.12771969
Monoisotopic Mass346.12771969
Topological Polar Surface Area127 Ų
Heavy Atom Count25
Formal Charge0
Complexity585
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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MBS6096428-01Decitabine, DNA Methyltransferase Inhibitor (5-Aza-2'-deoxycytidine; NSC-127716, 2'-Deoxy-5-azacytidine; 4-Amino-1-(2-deoxy-B-D-erythropentofuranosyl)-1,3,5-triazin-2(1H)-one)
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