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Overview of JTPRLNHAKSDJJX-DADVEIPYSA-N

Client Email Product
(4S,5R)-4-acetyl-4,5-dihydroxy-5-((R)-1-hydroxyethyl)heptane-2,3,6-trione
PharmaCompass
(4S,5R)-4-acetyl-4,5-dihydroxy-5-((R)-1-hydroxyethyl)heptane-2,3,6-trione
Also known as: 1,2,3-triacetyl-5-deoxy-d-ribose, 1234990-04-5, (4s,5r)-4-acetyl-4,5-dihydroxy-5-((r)-1-hydroxyethyl)heptane-2,3,6-trione, Schembl5465347, Molport-009-199-981, Act05297
Molecular Formula
C11H16O7
Molecular Weight
260.242  g/mol
InChI Key
JTPRLNHAKSDJJX-DADVEIPYSA-N

1 2D Structure

(4S,5R)-4-acetyl-4,5-dihydroxy-5-((R)-1-hydroxyethyl)heptane-2,3,6-trione

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S,5R)-4-acetyl-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]heptane-2,3,6-trione
2.1.2 InChI
InChI=1S/C11H16O7/c1-5(12)9(16)11(18,8(4)15)10(17,6(2)13)7(3)14/h6,13,17-18H,1-4H3/t6-,10+,11+/m1/s1
2.1.3 InChI Key
JTPRLNHAKSDJJX-DADVEIPYSA-N
2.1.4 Canonical SMILES
CC(C(C(=O)C)(C(C(=O)C)(C(=O)C(=O)C)O)O)O
2.1.5 Isomeric SMILES
C[C@H]([C@](C(=O)C)([C@](C(=O)C)(C(=O)C(=O)C)O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1,2,3-triacetyl-5-deoxy-d-ribose

2. 1234990-04-5

3. (4s,5r)-4-acetyl-4,5-dihydroxy-5-((r)-1-hydroxyethyl)heptane-2,3,6-trione

4. Schembl5465347

5. Molport-009-199-981

6. Act05297

7. Anw-34102

8. Ct0047

9. Zinc48056554

10. Akos015920488

11. Ds-1559

12. Br-44715

13. Cj-20592

14. Ab0049179

15. Aj-110901

16. Tc-122847

17. [(2r,3r,4r)-4,5-diacetoxy-2-methyl-tetrahydrofuran-3-yl] Acetate

18. (4s,5r)-4-acetyl-4,5-dihydroxy-5-[(1r)-1-hydroxyethyl]heptane-2,3,6-trione

2.3 Create Date
2011-06-21
3 Chemical and Physical Properties
Molecular Weight 260.242 g/mol
Molecular Formula C11H16O7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass260.09 g/mol
Monoisotopic Mass260.09 g/mol
Topological Polar Surface Area129 A^2
Heavy Atom Count18
Formal Charge0
Complexity414
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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