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7400-05-7

Basic Information
CAS No.: 7400-05-7
Name: 6-AMINO-5(2,2-DIETHOXYETHYL)-4-HYDROXY-2-MERCAPTOPYRIMIDINE
Article Data: 18
Molecular Structure:
Molecular Structure of 7400-05-7 (6-AMINO-5(2,2-DIETHOXYETHYL)-4-HYDROXY-2-MERCAPTOPYRIMIDINE)
Formula: C10H17N3O3S
Molecular Weight: 259.329
Synonyms: 5-Pyrimidineacetaldehyde,4-amino-6-hydroxy-2-mercapto-, diethyl acetal (6CI,7CI,8CI);6-Amino-5-(2,2-diethoxyethyl)-2-mercaptopyrimidin-4-ol;NSC 59249;
Density: 1.27 g/cm3
Melting Point: > 300°C
Appearance: White crystalline solid
Risk Codes: 22-40
Safety: 36/37
PSA: 129.29000
LogP: 1.57590
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Specification

The 4(1H)-Pyrimidinone,6-amino-5-(2,2-diethoxyethyl)-2,3-dihydro-2-thioxo- is an organic compound with the formula C10H17N3O3S. The IUPAC name of this chemical is 6-Amino-5-(2,2-diethoxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one. With the CAS registry number 7400-05-7, it is also named as 6-Amino-5-(2,2-diethoxyethyl)-2-mercapto-4-pyrimidinol. The categories of the product are Nucleotides and Nucleosides; Bases and Related Reagents; Intermediates; Nucleotides; Sulfur and Selenium Compounds. Besides, its molecular weight is 259.33. It is white crystalline solid. It can be used as intermediate in the production of thymidine phosphorylase inhibitors.

The physical properties of 4(1H)-Pyrimidinone,6-amino-5-(2,2-diethoxyethyl)-2,3-dihydro-2-thioxo- are: (1)ACD/LogP: 1.16; (2)ACD/LogD (pH 5.5): 1.16; (3)ACD/LogD (pH 7.4): 1.05; (4)ACD/BCF (pH 5.5): 4.44; (5)ACD/BCF (pH 7.4): 3.49; (6)ACD/KOC (pH 5.5): 100.94; (7)ACD/KOC (pH 7.4): 79.33; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 77.34 Å2; (12)Index of Refraction: 1.578; (13)Molar Refractivity: 67.37 cm3; (14)Molar Volume: 202.9 cm3; (15)Polarizability: 26.7×10-24 cm3; (16)Surface Tension: 57 dyne/cm; (17)Density: 1.27 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1NC(/N)=C(\C(=O)N1)CC(OCC)OCC
(2)InChI: InChI=1/C10H17N3O3S/c1-3-15-7(16-4-2)5-6-8(11)12-10(17)13-9(6)14/h7H,3-5H2,1-2H3,(H4,11,12,13,14,17)
(3)InChIKey: GKSGXTLNGDMLRR-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C10H17N3O3S/c1-3-15-7(16-4-2)5-6-8(11)12-10(17)13-9(6)14/h7H,3-5H2,1-2H3,(H4,11,12,13,14,17)
(5)Std. InChIKey: GKSGXTLNGDMLRR-UHFFFAOYSA-N