Decitabine Impurity (Ring-Opening)

CAT: 1596-AR-D02782-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D02782-02Size:25 Units

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CAS Number

69304-64-9

Synonyms

N- ((Z) -N'- (((2R,4S,5R) -4-hydroxy-5- (hydroxymethyl) tetrahydrofuran-2-yl) carbamoyl) carbamimidoyl) formamide

Molecular Formula

C8H14N4O5

Molecular Weight

246.22

API Name

Decitabine

Chemical Information

N-((Z)-N'-(((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)carbamoyl)carbamimidoyl)formamide

CAS Number	69304-64-9
PubChem CID	165429031
IUPAC Name	N-[N-[[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]carbamimidoyl]formamide
Molecular Formula	C8H14N4O5
Molecular Weight	246.22
XLogP	-0.6
Topological Polar Surface Area	144
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	310

SMILES

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

InChI

InChI=1S/C8H14N4O5/c9-7(10-3-14)12-8(16)11-6-1-4(15)5(2-13)17-6/h3-6,13,15H,1-2H2,(H4,9,10,11,12,14,16)/t4-,5+,6+/m0/s1

InChIKey

MJPMQCAEDYSGQK-KVQBGUIXSA-N

Chemical Structure

2D Structure

CAS: 69304-64-9

CID: 165429031

Formula: C8H14N4O5

MW: 246.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.22
XLogP3	-0.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	246.09641956
Monoisotopic Mass	246.09641956
Topological Polar Surface Area	144 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	310
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

Catalog	Name
AR-D01330-01	Decitabine Ring-Opening Impurity
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AR-L02027-01	Loxoprofen Ring-opening Impurity
AR-E02240-01	Everolimus Ring-Opening Impurity
AR-E01287-01	Emtricitabine Ring-opening Impurity
AR-O01152-01	Olanzapine Ring-opening Impurity
AR-C01188-01	Canagliflozin Enantiomer Ring Opening Impurity