1 2D Structure

2D Structure

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 Formula	C₁₃H₁₇NO₈
Molecular Weight	315.28 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	315.09541650 g/mol
Monoisotopic Mass	315.09541650 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	532
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1335210-23-5

CAS 1335210-23-5

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