Deferiprone 3-O-β-D-glucuronide

CAT: 0926-MD10432-01Size: 0.5 mgDry Ice: NoHazardous: No

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CAT#:0926-MD10432-01Size:0.5 mg

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CAS Number

141675-48-1

MDL Number

MFCD18643023

Smiles

CC1=C (C (=O) C=CN1C) O[C@@H]2[C@@H] ([C@@H] ([C@H] (C (O2) C (=O) O) O) O) O

Molecular Formula

C13H17NO8

Molecular Weight

315.28 g/mol

Shipping Conditions

Cool Pack

Controlled

Chemical Information

Deferiprone 3-O-beta-D-Glucuronide

CAS Number	141675-48-1
PubChem CID	10064278
IUPAC Name	(2S,3S,4S,5R,6S)-6-[(1,2-dimethyl-4-oxo-3-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C13H17NO8
Molecular Weight	315.28
XLogP	-1.1
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	542

SMILES

CC1=C(C(=O)C=CN1C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C13H17NO8/c1-5-10(6(15)3-4-14(5)2)21-13-9(18)7(16)8(17)11(22-13)12(19)20/h3-4,7-9,11,13,16-18H,1-2H3,(H,19,20)/t7-,8-,9+,11-,13+/m0/s1

InChIKey

VOJFZOAEFOZFIL-JDQAZDLZSA-N

Chemical Structure

2D Structure

CAS: 141675-48-1

CID: 10064278

Formula: C13H17NO8

MW: 315.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	315.28
XLogP3	-1.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	315.09541650
Monoisotopic Mass	315.09541650
Topological Polar Surface Area	137 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	542
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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
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MD10001-01	3-Desmethylthiocolchicine-3-O-D-glucuronide
ME31096-01	Entecavir 3''-O-b-D-glucuronide
MD34913-01	Diosmetin-3'-O-b-D-glucuronide
MC32166-01	Caffeic acid 3-O-β-D-glucuronide
FH174825-01	Hesperetin 3'-O-beta-D-glucuronide
MQ09305-01	Quercetin 3-O-b-D-glucuronide
MK08974-01	Kaempferol 3-O-b-D-glucuronide
RCA17185-01	Clofedanol o-β-D-glucuronide

Catalog	Name
T86179-01	Deferiprone O-β-D-glucuronide
GC2279-2mg	Deferiprone 3-O-b-D-glucuronide
010482	Deferiprone 3-O-β-D-Glucuronide Methyl Ester
010480	Deferiprone 3-O-β-D-Glucuronide Sodium Salt
445958-01	Deferiprone 3-O-β-D-Glucuronide Ammonium Salt
445959-01	Deferiprone-d3 3-O-β-D-Glucuronide Ammonium Salt
TRC-D228920-25MG	Deferiprone 3-O-beta-D-Glucuronide Ammonium Salt
TRC-D474011-50MG	Deferiprone 3-O-beta-D-Glucuronide Sodium Salt
sc-498997	Deferiprone-d3 3-O-β-D-Glucuronide Sodium Salt
MBS6068396-01	Deferiprone 3-O-beta-D-Glucuronide Methyl Ester