Deoxysepiapterin

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CAT#:1596-AR-P03225-02Size:25 Units

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CAS Number

1797-87-1

Synonyms

2-Amino-6-propionyl-7,8-dihydropteridin-4 (1H) -one; 2'-Deoxysepiapterin; Isosepiapterin; Sapropterin Impurity

Molecular Formula

C9H11N5O2

Molecular Weight

221.22

API Name

Sepiapterin

Chemical Information

Isosepiapterin

2'-Deoxysepiapterin is a member of pterins.

CAS Number	1797-87-1
PubChem CID	135703419
IUPAC Name	2-amino-6-propanoyl-7,8-dihydro-3H-pteridin-4-one
Molecular Formula	C9H11N5O2
Molecular Weight	221.22
XLogP	-1.3
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	461

SMILES

CCC(=O)C1=NC2=C(NC1)N=C(NC2=O)N

InChI

InChI=1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)

InChIKey

MXQYRFPIGKAGPW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1797-87-1

CID: 135703419

Formula: C9H11N5O2

MW: 221.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.22
XLogP3	-1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	221.09127461
Monoisotopic Mass	221.09127461
Topological Polar Surface Area	109 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	461
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
BAA79787-01	Deoxysepiapterin