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299-89-8

Basic Information
CAS No.: 299-89-8
Name: Ethanethioic acid,S-[1-[2-(acetyloxy)ethyl]-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-propen-1-yl]ester
Molecular Structure:
Molecular Structure of 299-89-8 (Ethanethioic acid,S-[1-[2-(acetyloxy)ethyl]-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-propen-1-yl]ester)
Formula: C16H22N4O4S
Molecular Weight: 366.44
Synonyms: Aceticacid, thio-, S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamideacetate (ester) (8CI);Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)-,diacetate (6CI);DAT (VAN);Diacethiamine;Diacetylthiamine;N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamideO,S-diacetate;NSC 290686;O,S-Diacetylthiamine;Thianeuron;
EINECS:
Density: 1.271g/cm3
Melting Point: 122-123° (dec); mp 123-124°
Boiling Point: 595.3°C at 760 mmHg
Flash Point: 313.8°C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 140.78000
LogP: 3.00710
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Specification

The Ethanethioic acid,S-[1-[2-(acetyloxy)ethyl]-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-propen-1-yl]ester, with the CAS registry number 299-89-8, is also known as Ethanethioic acid,S-[1-[2-(acetyloxy)ethyl]-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-propenyl]ester (9CI). This chemical's molecular formula is C16H22N4O4S and molecular weight is 366.43528. Its IUPAC name is called [3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate.

Physical properties of Ethanethioic acid,S-[1-[2-(acetyloxy)ethyl]-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-propen-1-yl]ester:
(1)ACD/LogP: 1.73; (2)ACD/LogD (pH 5.5): 1.34; (3)ACD/LogD (pH 7.4): 1.72; (4)ACD/BCF (pH 5.5): 4.96; (5)ACD/BCF (pH 7.4): 11.96; (6)ACD/KOC (pH 5.5): 84.84; (7)ACD/KOC (pH 7.4): 204.51; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 9; (11)Index of Refraction: 1.582; (12)Molar Refractivity: 96.19 cm3; (13)Molar Volume: 288.1 cm3; (14)Surface Tension: 55.9 dyne/cm; (15)Density: 1.271 g/cm3; (16)Flash Point: 313.8 °C; (17)Enthalpy of Vaporization: 88.71 kJ/mol; (18)Boiling Point: 595.3 °C at 760 mmHg; (19)Vapour Pressure: 3.87E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C)SC(=O)C)C
(2)InChI: InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)
(3)InChIKey: ISIPQAHMLLFSFR-UHFFFAOYSA-N