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4-Hydroxy-3-methoxy methamphetamine 4-beta-D-glucuronide - controlled substance

CAT: 0926-WFA36787-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-WFA36787-01Size:5 mg
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CAS Number
146367-87-5
Smiles
CC (CC1=CC (=C (C=C1) OC2C (C (C (C (O2) C (=O) O) O) O) O) OC) NC
Molecular Formula
C17H25NO8
Molecular Weight
371.4 g/mol
Controlled
Yes

Chemical Information

2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid
CAS Number146367-87-5
PubChem CID42642712
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[2-(methylamino)propyl]phenoxy]oxane-2-carboxylic acid
Molecular FormulaC17H25NO8
Molecular Weight371.4
XLogP-2
Topological Polar Surface Area138
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity464
SMILES
CC(CC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC)NC
InChI
InChI=1S/C17H25NO8/c1-8(18-2)6-9-4-5-10(11(7-9)24-3)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h4-5,7-8,12-15,17-21H,6H2,1-3H3,(H,22,23)/t8?,12-,13-,14+,15-,17+/m0/s1
InChIKey
HCHNINKPRWVEFF-AHLSELSJSA-N
Chemical Structure
2D Structure
2D structure of 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid
CAS: 146367-87-5
CID: 42642712
Formula: C17H25NO8
MW: 371.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.4
XLogP3-2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass371.15801676
Monoisotopic Mass371.15801676
Topological Polar Surface Area138 Ų
Heavy Atom Count26
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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