Mirabegron N-glucuronide

CAT: 0926-MM59497-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-MM59497-01Size:10 mg

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CAS Number

1365244-68-3

Smiles

C1=CC=C (C=C1) [C@H] (CNCCC2=CC=C (C=C2) NC (=O) CC3=CSC (=N3) N[C@H]4[C@@H] ([C@H] ([C@@H] ([C@H] (O4) C (=O) O) O) O) O) O

Controlled

Chemical Information

Mirabegron N-glucuronide

CAS Number	1365244-68-3
PubChem CID	91810675
IUPAC Name	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[4-[2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]oxane-2-carboxylic acid
Molecular Formula	C27H32N4O8S
Molecular Weight	572.6
XLogP	-1.4
Topological Polar Surface Area	222
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Heavy Atom Count	40
Formal Charge	0
Complexity	813

SMILES

C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C27H32N4O8S/c32-19(16-4-2-1-3-5-16)13-28-11-10-15-6-8-17(9-7-15)29-20(33)12-18-14-40-27(30-18)31-25-23(36)21(34)22(35)24(39-25)26(37)38/h1-9,14,19,21-25,28,32,34-36H,10-13H2,(H,29,33)(H,30,31)(H,37,38)/t19-,21-,22-,23+,24-,25+/m0/s1

InChIKey

YBQVFLMYXJIJCA-ZEJZDXSBSA-N

Chemical Structure

2D Structure

CAS: 1365244-68-3

CID: 91810675

Formula: C27H32N4O8S

MW: 572.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	572.6
XLogP3	-1.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Exact Mass	572.19408517
Monoisotopic Mass	572.19408517
Topological Polar Surface Area	222 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	813
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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sc-484511	Mirabegron N-Glucuronide
294262-01	Mirabegron O-glucuronide
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Mirabegron N-glucuronide

Chemical Information

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