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Chemistry

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Also known as: 9zgh2d23qf, Tapentadol dihydrogen phosphate, Unii-9zgh2d23qf, Phenol, 3-((1r,2r)-3-(dimethylamino)-1-ethyl-2-methylpropyl)-, phosphate (1:?), 1356394-30-3, Schembl19472013
Molecular Formula
C14H26NO5P
Molecular Weight
319.33  g/mol
InChI Key
RXZPQFCLVLHDKN-YECZQDJWSA-N
FDA UNII
9ZGH2D23QF

Tapentadol Phosphate
1 2D Structure

Tapentadol Phosphate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;phosphoric acid
2.1.2 InChI
InChI=1S/C14H23NO.H3O4P/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;1-5(2,3)4/h6-9,11,14,16H,5,10H2,1-4H3;(H3,1,2,3,4)/t11-,14+;/m0./s1
2.1.3 InChI Key
RXZPQFCLVLHDKN-YECZQDJWSA-N
2.1.4 Canonical SMILES
CCC(C1=CC(=CC=C1)O)C(C)CN(C)C.OP(=O)(O)O
2.1.5 Isomeric SMILES
CC[C@@H](C1=CC(=CC=C1)O)[C@@H](C)CN(C)C.OP(=O)(O)O
2.2 Other Identifiers
2.2.1 UNII
9ZGH2D23QF
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 9zgh2d23qf

2. Tapentadol Dihydrogen Phosphate

3. Unii-9zgh2d23qf

4. Phenol, 3-((1r,2r)-3-(dimethylamino)-1-ethyl-2-methylpropyl)-, Phosphate (1:?)

5. 1356394-30-3

6. Schembl19472013

2.4 Create Date
2018-01-29
3 Chemical and Physical Properties
Molecular Weight 319.33 g/mol
Molecular Formula C14H26NO5P
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area101
Heavy Atom Count21
Formal Charge0
Complexity243
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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29-Mar-2022
03-Jan-2025
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