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5-Fluorouracil N-Beta-D-Glucuronide

CAT: 0572-TRC-F596010-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F596010-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
66048-45-1
Hazard Statement
Harmful if swallowed.
Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)N2C=C(F)C(=O)NC2=O
Molecular Formula
C10 H11 F N2 O8
Molecular Weight
306.2
InChI
InChI=1S/C10H11FN2O8/c11-2-1-13(10(20)12-7(2)17)8-5(16)3(14)4(15)6(21-8)9(18)19/h1,3-6,8,14-16H,(H,18,19)(H,12,17,20)/t3-,4-,5+,6-,8+/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-Fluorouracil glucuronide

structure given in first source

CAS Number66048-45-1
PubChem CID125224
IUPAC Name(2S,3S,4S,5R,6R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC10H11FN2O8
Molecular Weight306.20
XLogP-2.4
Topological Polar Surface Area157
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity523
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)F
InChI
InChI=1S/C10H11FN2O8/c11-2-1-13(10(20)12-7(2)17)8-5(16)3(14)4(15)6(21-8)9(18)19/h1,3-6,8,14-16H,(H,18,19)(H,12,17,20)/t3-,4-,5+,6-,8+/m0/s1
InChIKey
LKZGKOYOKVWGFN-UQGZVRACSA-N
Chemical Structure
2D Structure
2D structure of 5-Fluorouracil glucuronide
CAS: 66048-45-1
CID: 125224
Formula: C10H11FN2O8
MW: 306.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.20
XLogP3-2.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass306.04994348
Monoisotopic Mass306.04994348
Topological Polar Surface Area157 Ų
Heavy Atom Count21
Formal Charge0
Complexity523
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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