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Monday, 8 August 2016

Dolutegravir sodium

DOLUTEGRAVIR SODIUM.png

DOLUTEGRAVIR SODIUM; UNII-1Q1V9V5WYQ; Dolutegravir (sodium);  GSK1349572A; GSK 1349572A;  1051375-19-9


Molecular Formula:C20H18F2N3NaO5
Molecular Weight:441.360596 g/mol

sodium;(4R,12aS)-9-[(2,4-difluorophenyl)methylcarbamoyl]-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazin-7-olate


Sodium(4R,12aS)-9-{[(2,4-Difluorophenyl)methyl]carbamoyl}-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazol-7-olate (1)

Characterization data of 1
1H NMR (400 MHz, DMSO-d6) δ 10.6–10.7 (t, J = 6.0 Hz, 1H), 7.8 (s, 1H), 7.3 (dd, J = 8.4 and 7.2 Hz, 1H), 7.1–7.2 (m, 1H), 7.0 (t, J = 8.0 Hz, 1H), 5.1 (bs, 1H), 4.7–4.8 (m, 1H), 4.5 (d, J = 5.6 Hz, 2H), 4.2–4.3 (d, J = 11.2 Hz, 1H), 4.1 (m, 1H), 3.9 (m, 1H), 3.7–3.8 (m, 1H), 1.8 (m, 1H), 1.3 (d, J = 13.2 Hz, 1H), 1.2 (d, J = 6.8 Hz, 3H); 
13C NMR (400 MHz, DMSO-d6) δ 177.9, 167.0, 166.0, 161.0, 159.9, 160.0, 162.4, 162.5, 158.6, 158.8, 161.1, 161.2, 134.2, 130.4, 130.5, 122–8, 123.0, 114.8, 111.0, 111.3, 108.6, 103.3, 103.8, 75.5, 61.8, 53.1, 42.9, 35.3, 29.1, 15.3;
 IR (KBr, cm–1): 3165, 3072, 2974, 2941, 2873, 1643, 1539, 1504, 1101; 
ESI-MS m/z: 418.17.




/////////CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)[O-].[Na+]