Decitabine Monohydrate

CAT: 1596-AR-D05892-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-D05892-05Size:150

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CAS Number

135567-49-6

Chemical Information

Decitabine monohydrate

CAS Number	135567-49-6
PubChem CID	66601416
IUPAC Name	4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrate
Molecular Formula	C8H14N4O5
Molecular Weight	246.22
Topological Polar Surface Area	122
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	356

SMILES

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

InChI

InChI=1S/C8H12N4O4.H2O/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);1H2/t4-,5+,6+;/m0./s1

InChIKey

GIUIZQFORXTJKW-FPKZOZHISA-N

Chemical Structure

2D Structure

CAS: 135567-49-6

CID: 66601416

Formula: C8H14N4O5

MW: 246.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.22
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	246.09641956
Monoisotopic Mass	246.09641956
Topological Polar Surface Area	122 Å²
Heavy Atom Count	17
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	2
Compound Is Canonicalized	Yes

Catalog	Name
167170	α-Decitabine
abx076551-01	Decitabine