Decitabine Impurity 6

CAT: 1299-RM-D050206-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D050206-02Size:25 mg

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CAS Number

570410-68-3

Synonyms

Decitabine Impurity 6

Molecular Formula

C7H14N4O4

Molecular Weight

218.21

Target Alternative Name

Decitabine

Product Name Synonym

Decitabine Impurity 6

Chemical Information

1-(diaminomethylidene)-3-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]urea

CAS Number	570410-68-3
PubChem CID	165429032
IUPAC Name	1-(diaminomethylidene)-3-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]urea
Molecular Formula	C7H14N4O4
Molecular Weight	218.21
XLogP	-2.1
Topological Polar Surface Area	143
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	266

SMILES

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

InChI

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

InChIKey

RDPKUQYGMRRKQJ-LMVFSUKVSA-N

Chemical Structure

2D Structure

CAS: 570410-68-3

CID: 165429032

Formula: C7H14N4O4

MW: 218.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	218.21
XLogP3	-2.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
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