CAS 13039-56-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4S)-2,3,4-trihydroxypentanal

2.1.2 InChI

InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4-,5-/m0/s1

2.1.3 InChI Key

WDRISBUVHBMJEF-YUPRTTJUSA-N

2.1.4 Canonical SMILES

CC(C(C(C=O)O)O)O

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 13039-56-0

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

3. 5-deoxy-l-(+)-arabinose

4. Schembl825743

5. Dtxsid20470908

6. Zinc2517029

7. Ac-33223

8. W-201033

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₀O₄
Molecular Weight	134.13 g/mol
XLogP3	-1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
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	93
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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