Alphoscerate, Choline

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Also known as: 2-[[(2r)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium, [(2r)-2,3-dihydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid, Ch5, Glycero-3-phosphocholine, Choline-alfoscerate, Schembl157824

Molecular Formula

C₈H₂₁NO₆P+

Molecular Weight

258.23 g/mol

InChI Key

SUHOQUVVVLNYQR-MRVPVSSYSA-O

1 2D Structure

Alphoscerate, Choline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2.1.2 InChI

InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1

2.1.3 InChI Key

SUHOQUVVVLNYQR-MRVPVSSYSA-O

2.1.4 Canonical SMILES

C[N+](C)(C)CCOP(=O)(O)OCC(CO)O

2.1.5 Isomeric SMILES

C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-[[(2r)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2. [(2r)-2,3-dihydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic Acid

3. Ch5

4. Glycero-3-phosphocholine

5. Choline-alfoscerate

6. Schembl157824

7. O-(l-glycero-3-phospho)choline

8. Zinc1532714

9. S4972

10. C00670

11. A929212

12. Q27458810

13. 2-{[(s)-{[(2r)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-n,n,n-trimethylethanaminium

2.3 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₂₁NO₆P+
Molecular Weight	258.23 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	258.11064939 g/mol
Monoisotopic Mass	258.11064939 g/mol
Topological Polar Surface Area	96.2 Å²
Heavy Atom Count	16
Formal Charge	1
Complexity	241
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1