Decitabine Impurity 3

CAT: 1299-RM-D050203-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D050203-01Size:10 mg

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CAS Number

69304-65-0

Synonyms

Decitabine Impurity 3

Molecular Formula

C7H14N4O4

Molecular Weight

218.21

Target Alternative Name

Decitabine

Product Name Synonym

Decitabine Impurity 3

Chemical Information

Decitabine Deformyl Impurity

CAS Number	69304-65-0
PubChem CID	13472034
IUPAC Name	1-(diaminomethylidene)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
Molecular Formula	C7H14N4O4
Molecular Weight	218.21
XLogP	-1.5
Topological Polar Surface Area	143
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	266

SMILES

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

InChI

InChI=1S/C7H14N4O4/c8-6(9)11-7(14)10-5-1-3(13)4(2-12)15-5/h3-5,12-13H,1-2H2,(H5,8,9,10,11,14)/t3-,4+,5+/m0/s1

InChIKey

VGUQMXPKKFTIJO-VPENINKCSA-N

Chemical Structure

2D Structure

CAS: 69304-65-0

CID: 13472034

Formula: C7H14N4O4

MW: 218.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	218.21
XLogP3	-1.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	218.10150494
Monoisotopic Mass	218.10150494
Topological Polar Surface Area	143 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	266
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