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Also known as: 1335210-23-5, Dolutegravir intermediate-1, 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid, Mfcd28978322, 1-(2,2-dimethoxyethyl)-1,4-dihydro-3-methoxy-4-oxo-2,5-pyridinedicarboxylic acid 2-methyl ester, Schembl2415069
Molecular Formula
C13H17NO8
Molecular Weight
315.28  g/mol
InChI Key
XAXGEECGULRZGN-UHFFFAOYSA-N

CAS 1335210-23-5
1 2D Structure

CAS 1335210-23-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
2.1.2 InChI
InChI=1S/C13H17NO8/c1-19-8(20-2)6-14-5-7(12(16)17)10(15)11(21-3)9(14)13(18)22-4/h5,8H,6H2,1-4H3,(H,16,17)
2.1.3 InChI Key
XAXGEECGULRZGN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(N(C=C(C1=O)C(=O)O)CC(OC)OC)C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1335210-23-5

2. Dolutegravir Intermediate-1

3. 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic Acid

4. Mfcd28978322

5. 1-(2,2-dimethoxyethyl)-1,4-dihydro-3-methoxy-4-oxo-2,5-pyridinedicarboxylic Acid 2-methyl Ester

6. Schembl2415069

7. Amy4343

8. Bcp15319

9. Akos027339716

10. Zinc118844009

11. 1-[2,2-bis(methyloxy)ethyl]-5-(methyloxy)-6-[(methyloxy)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxylic Acid

12. Ac-30660

13. Ds-12376

14. Sy103843

15. Db-121226

16. Hy-100083

17. Cs-0018060

18. F11564

19. A854814

20. 1-(2,2-dimethoxyethyl)-1,4-dihydro-3-methoxy-4-oxo-2,5-pyridinedicarboxylic Acid 2-methyl Este

21. 1-(2,2-dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylicacid

2.3 Create Date
2011-10-31
3 Chemical and Physical Properties
Molecular Weight 315.28 g/mol
Molecular Formula C13H17NO8
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass315.09541650 g/mol
Monoisotopic Mass315.09541650 g/mol
Topological Polar Surface Area112 Ų
Heavy Atom Count22
Formal Charge0
Complexity532
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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