CAS 18546-37-7

1 2D Structure

CAS 18546-37-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S)-3,4,5-trihydroxypentanal

2.1.2 InChI

InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1

2.1.3 InChI Key

ASJSAQIRZKANQN-UHNVWZDZSA-N

2.1.4 Canonical SMILES

C(C=O)C(C(CO)O)O

2.1.5 Isomeric SMILES

C(C=O)[C@H]([C@H](CO)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 18546-37-7

2. (3r,4s)-3,4,5-trihydroxypentanal

3. 2-deoxy-l-erythro-pentose

4. L-erythro-pentose, 2-deoxy-

5. Mfcd09880214

6. L-erythro-pentose,2-deoxy-

7. Schembl574324

8. Chebi:27816

9. Dtxsid50939972

10. Zinc1702659

11. Akos006282569

12. Akos015855817

13. Am83958

14. Gs-3353

15. (3r,4s)-3,4,5-tris(oxidanyl)pentanal

16. 2-deoxy-l-ribose, >=97.0% (tlc)

17. Wurcs=2.0/1,1,0/[od11h]/1/

18. 546d377

19. A812964

20. Q6456094

2.3 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₀O₄
Molecular Weight	134.13 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	134.05790880 g/mol
Monoisotopic Mass	134.05790880 g/mol
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	83
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	1

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