Vitas-M small molecule compound

4-{[(4aS,4bR,7aS,8R)-6-(2-methyl-5-nitrophenyl)-5,7-dioxo-4b,5,6,7,7a,8-hexahydro-4aH-pyrrolo[3',4':3,4]pyrrolo[1,2-b]pyridazin-8-yl]carbonyl}phenyl acetate

Catalog ID
STK557007
SMILES CC(=O)Oc1ccc(cc1)C(=O)[C@@H]1N2N=CC=C[C@H]2[C@H]2[C@@H]1C(=O)N(C2=O)c1cc(ccc1C)[N+](=O)[O-]

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C25H20N4O7 MW 488.46 g/mol Purity >90% as per NMR
InChI
InChI=1S/C25H20N4O7/c1-13-5-8-16(29(34)35)12-19(13)27-24(32)20-18-4-3-11-26-28(18)22(21(20)25(27)33)23(31)15-6-9-17(10-7-15)36-14(2)30/h3-12,18,20-22H,1-2H3/t18-,20-,21-,22+/m0/s1
InChIKey
DTYNHRLKOWVXPW-JKLQHZFJSA-N
Synonyms
1013792-76-1
(4((3aS4R9aS9bR)2(2methyl5nitrophenyl)13dioxo3a49a9btetrahydropyrrolo(12)pyrrolo(35b)pyridazine4carbonyl)phenyl)acetate
1013792761
4(((4aS4bR7aS8R)6(2methyl5nitrophenyl)57dioxo4b5677a8hexahydro4aHpyrrolo(3434)pyrrolo(12b)pyridazin8yl)carbonyl)phenylacetate
4((4aS4bR7aS8R)6(2methyl5nitrophenyl)57dioxo4b5677a8hexahydro4aHpyrrolo(3434)pyrrolo(12b)pyridazine8carbonyl)phenylacetate
CC(=O)Oc1ccc(cc1)C(=O)(C@@H)1N2N=CC=C(C@H)2(C@H)2(C@@H)1C(=O)N(C2=O)c1cc(ccc1C)(N+)(=O)(O)
CC1=C(C=C(C=C1)(N+)(=O)(O))N2C(=O)C3C4C=CC=NN4C(C3C2=O)C(=O)C5=CC=C(C=C5)OC(=O)C
InChI=1SC25H20N4O7c1135816(29(34)35)1219(13)2724(32)201843112628(18)22(21(20)25(27)33)23(31)156917(10715)3614(2)30h312182022H12H3t18202122+m0s1
MFCD18242975
ZINC000017747947
ZINC17747947

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Available files

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