Tapentadol Phosphate

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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

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 Formula	C₁₄H₂₆NO₅P
Molecular Weight	319.33 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	21
Formal Charge	0
Complexity	243
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2