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Flupirtine-N2-β-D-glucuronide

CAT: 0926-XVB28974-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XVB28974-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1147289-74-4
Smiles
CCOC (=O) NC1=C (N=C (C=C1) NCC2=CC=C (C=C2) F) NC3C (C (C (C (O3) C (=O) O) O) O) O
Molecular Formula
C21H25FN4O8
Molecular Weight
480.4 g/mol
Controlled
No

Chemical Information

Flupirtine-N2-beta-D-Glucuronide
CAS Number1147289-74-4
PubChem CID131698862
IUPAC Name(2S,3S,4S,5R,6R)-6-[[3-(ethoxycarbonylamino)-6-[(4-fluorophenyl)methylamino]-2-pyridinyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H25FN4O8
Molecular Weight480.4
XLogP1.1
Topological Polar Surface Area183
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity683
SMILES
CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H25FN4O8/c1-2-33-21(32)24-12-7-8-13(23-9-10-3-5-11(22)6-4-10)25-18(12)26-19-16(29)14(27)15(28)17(34-19)20(30)31/h3-8,14-17,19,27-29H,2,9H2,1H3,(H,24,32)(H,30,31)(H2,23,25,26)/t14-,15-,16+,17-,19+/m0/s1
InChIKey
PTXUJNSQOAHVQO-YUAHOQAQSA-N
Chemical Structure
2D Structure
2D structure of Flupirtine-N2-beta-D-Glucuronide
CAS: 1147289-74-4
CID: 131698862
Formula: C21H25FN4O8
MW: 480.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.4
XLogP31.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass480.16564193
Monoisotopic Mass480.16564193
Topological Polar Surface Area183 Ų
Heavy Atom Count34
Formal Charge0
Complexity683
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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