Decitabine Impurity 2

CAT: 1299-RM-D050202-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D050202-02Size:25 mg

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CAS Number

22432-95-7

Synonyms

4-amino-1- ((2S,4S,5R) -4-hydroxy-5- (hydroxymethyl) tetrahydrofuran-2-yl) -1,3,5-triazin-2 (1H) -one

Molecular Formula

C8H12N4O4

Molecular Weight

228.21

Target Alternative Name

Decitabine

Product Name Synonym

4-amino-1- ((2S,4S,5R) -4-hydroxy-5- (hydroxymethyl) tetrahydrofuran-2-yl) -1,3,5-triazin-2 (1H) -one

Chemical Information

alpha-Decitabine

See also: 1-(2-Deoxy-a-D-ribofuranosyl)-5-azacytosine (annotation moved to).

CAS Number	22432-95-7
PubChem CID	688377
IUPAC Name	4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
Molecular Formula	C8H12N4O4
Molecular Weight	228.21
XLogP	-1.2
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	356

SMILES

C1[C@@H]([C@H](O[C@@H]1N2C=NC(=NC2=O)N)CO)O

InChI

InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6-/m0/s1

InChIKey

XAUDJQYHKZQPEU-JKUQZMGJSA-N

Chemical Structure

2D Structure

CAS: 22432-95-7

CID: 688377

Formula: C8H12N4O4

MW: 228.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.21
XLogP3	-1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	228.08585488
Monoisotopic Mass	228.08585488
Topological Polar Surface Area	121 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	356
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes