AG00I6AD

3286-46-2 | Propanoic acid, 2-methyl-,dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl] ester

AG00I6AD

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CAS Number	3286-46-2
Catalog Number	AG00I6AD(AGN-PC-0R8AJY)
Chemical Name	Propanoic acid, 2-methyl-,dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl] ester
EC Number	221-937-3
IUPAC Name	[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate
InChI	InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22-
InChI Key	CKHJPWQVLKHBIH-ZDSKVHJSSA-N
MDL Number	MFCD01726427
Molecular Formula	C32H46N8O6S2
Molecular Weight	702.8876
SMILES	C/C(N(CC1=CN=C(C)N=C1N)C=O)=C(SS/C(CCOC(C(C)C)=O)=C(N(CC2=CN=C(C)N=C2N)C=O)/C)CCOC(C(C)C)=O
Synonyms	2-isobutyrylthiamine disulfide, Arcalion, bis(2-(isobutyryloxy)ethyl-1-N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido-2-propene-1-yl)disulfide, Enerion, S 5007, sulbuthiamine, sulbutiamin, sulbutiamine, Surmenalit, Sulbutiamine, bisibutiamine, 3286-46-2, Bisibuthiamine, Youvitan (TN), Sulbutiamine (INN), NCGC00167456-01, DSSTox_CID_26641, DSSTox_RID_81787, DSSTox_GSID_46641, O-Isobutyroylthiamine disulfide, CAS-3286-46-2, AK115104, Bisibuthiamine (JAN), SCHEMBL25578, O-Isobutyrylthiamine Disulfide, CHEMBL2105813, DTXSID5046641, BCP05328, HY-B2229, Tox21_112460, MFCD01726427, AKOS015965079, Tox21_112460_1, ZINC150338505, BCP9000417, CS-7920, NCGC00167456-02, BC219570, TL8002475, C12750, D01319, 328S462, Q-201756, [(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(Z)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-[2-(2-methylpropanoyloxy)ethyl]prop-1-enyl]disulfanyl]pent-3-enyl] 2-methylpropanoate, 2-Methylpropanoic Acid 1,1'-[Dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl]] Ester, Propanoic acid, 2-methyl-,dithiobis[3-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]ethylidene]-3,1-propanediyl] ester, Vitaberin, sulbuthiamine, sulbutiamin, Sulbutiaminum, Bisibutiamin, Sulbutiamina, Arcalion, Youvitan, Sulbutiamine [INN], Sulbutiaminum [INN-Latin], Sulbutiamina [INN-Spanish], UNII-42NCM1BW43, C32H46N8O6S2, O,O'-Diisobutyrylthiamine disulfide, EINECS 221-937-3, C32-H46-N8-O6-S2, CS-O-02326, BRN 0741531, 5-25-12-00169 (Beilstein Handbook Reference), Bis(1-(2-isobutyryloxyethyl)-2-(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamido)-1-propenyl)disulfid, Bis(1-(4-amino-2-methyl-5-pyrimidinyl)-2-formyl-3,9-dimethyl-8-oxo-2-aza-7-oxa-3-decen-4-yl)disulfid,

Complexity	1050
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Exact Mass	702.298g/mol
Formal Charge	0
Heavy Atom Count	48
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	702.89g/mol
Monoisotopic Mass	702.298g/mol
Rotatable Bond Count	19
Topological Polar Surface Area	247A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number