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Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[2-[[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl]dithio]-4-(benzoyloxy)-1-methyl-1-buten-1-yl]- (2667-89-2)

Identification
Name:Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[2-[[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl]dithio]-4-(benzoyloxy)-1-methyl-1-buten-1-yl]-
Synonyms:Formamide,N,N'-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-,dibenzoate (ester) (8CI);Formamide,N,N'-[dithiobis[2-[2-(benzoyloxy)ethyl]-1-methyl-2,1-ethenediyl]]bis[N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-(9CI);BTDS;Benzoylthiamine disulfide;Beprocin;Beston;Bis(O-benzoylthiamine) disulfide;Bisbentiamine;O-Benzoylthiamine disulfide;
CAS:2667-89-2
EINECS: 220-206-6
Molecular Formula: C38H42N8O6S2
Molecular Weight: 770.92
InChI: InChI=1/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
Molecular Structure: (C38H42N8O6S2) Formamide,N,N'-[dithiobis[2-(2-hydroxyethyl)-1-methylvinylene]]bis[N-[(4-amino-2-methyl-5-pyrimidiny...
Properties
Melting Point: 140-145 ºC
Flash Point: 551°C
Boiling Point: 987.4°Cat760mmHg
Density:1.331g/cm3
Refractive index:1.654
Specification:

The IUPAC name of Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[2-[[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl]dithio]-4-(benzoyloxy)-1-methyl-1-buten-1-yl]- is [(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate. With the CAS registry number 2667-89-2, it is also named as Bisbentiamine. The product's classification code is Drug / Therapeutic Agent. In addition, its molecular formula is C38H42N8O6S2 and its molecular weight is 770.92.

The other characteristics of Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[2-[[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(benzoyloxy)ethyl]-1-propen-1-yl]dithio]-4-(benzoyloxy)-1-methyl-1-buten-1-yl]- can be summarized as: (1)EINECS: 220-206-6; (2)ACD/LogP: 8.62; (3)# of Rule of 5 Violations: 3; (4)ACD/LogD (pH 5.5): 7.59; (5)ACD/LogD (pH 7.4): 8.59; (6)ACD/BCF (pH 5.5): 194337.48; (7)ACD/BCF (pH 7.4): 1000000; (8)ACD/KOC (pH 5.5): 108087.59; (9)ACD/KOC (pH 7.4): 1096939.25; (10)H bond acceptors: 14; (11)H bond donors: 4; (12)Freely Rotating Bonds: 19; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 212.35 cm3; (15)Molar Volume: 579.1 cm3; (16)Surface Tension: 65.4 dyne/cm; (17)Density: 1.331 g/cm3; (18)Flash Point: 551 °C; (19)Melting point: 140-145 °C; (20)Enthalpy of Vaporization: 144.16 kJ/mol; (21)Boiling Point: 987.4 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Nc4nc(C)ncc4CN(C=O)C(/C)=C(/CCOC(=O)c1ccccc1)SSC(/CCOC(=O)c2ccccc2)=C(/C)N(C=O)Cc3cnc(C)nc3N
(2)InChI:InChI=1/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25-,34-26-
(3)InChIKey:IWXAZSAGYJHXPX-LYWFMZLMBN

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2450mg/kg (2450mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 759, 1967.
mouse LD50 intravenous 194mg/kg (194mg/kg)   Drugs in Japan Vol. 6, Pg. 609, 1982.
mouse LD50 oral 9gm/kg (9000mg/kg)   Drugs in Japan Vol. 6, Pg. 609, 1982.

Flash Point: 551°C
Safety Data
 

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