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Vitas-M small molecule compound

tetra-tert-butyl 2,2'-[6-(1,3-di-tert-butoxy-1,3-dioxopropan-2-yl)-1,3,5-triazine-2,4-diyl]bis(nitropropanedioate)

Catalog ID
STK044027
SMILES O=C(C(C(=O)OC(C)(C)C)c1nc(nc(n1)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])OC(C)(C)C

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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 C36H55N5O16 MW 813.86 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H55N5O16/c1-29(2,3)52-21(42)19(22(43)53-30(4,5)6)20-37-23(35(40(48)49,25(44)54-31(7,8)9)26(45)55-32(10,11)12)39-24(38-20)36(41(50)51,27(46)56-33(13,14)15)28(47)57-34(16,17)18/h19H,1-18H3
InChIKey
YNMFBRCADCCVMY-UHFFFAOYSA-N
Synonyms

(6(BIS(TERTBUTOXYCARBONYL)METHYL)135TRIAZINE24DIYL)BIS(NITROMALONICACIDDITERTBUTYL)ESTER
CC(C)(C)OC(=O)C(C1=NC(=NC(=N1)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)(N+)(=O)(O))C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)(N+)(=O)(O))C(=O)OC(C)(C)C
DITERTBUTYL2(4(13BIS((2METHYLPROPAN2YL)OXY)13DIOXOPROPAN2YL)6(13BIS((2METHYLPROPAN2YL)OXY)2NITRO13DIOXOPROPAN2YL)135TRIAZIN2YL)2NITROPROPANEDIOATE
InChI=1SC36H55N5O16c129(23)5221(42)19(22(43)5330(45)6)203723(35(40(48)4925(44)5431(78)9)26(45)5532(1011)12)3924(3820)36(41(50)5127(46)5633(1314)15)28(47)5734(1617)18h19H118H3
MFCD01572769
O=C(C(C(=O)OC(C)(C)C)c1nc(nc(n1)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)(N+)(=O)(O))C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)(N+)(=O)(O))OC(C)(C)C
STK044027
TETRATERTBUTYL22(6(13DITERTBUTOXY13DIOXOPROPAN2YL)135TRIAZINE24DIYL)BIS(NITROPROPANEDIOATE)
ZINC000195791972
ZINC195791972

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Available files

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