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50591-13-4

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Basic Information
CAS No.: 50591-13-4
Name: Thymidine, 4-O-methyl-
Article Data: 6
Molecular Structure:
Molecular Structure of 50591-13-4 (Thymidine, 4-O-methyl-)
Formula: C11H17N2O5
Molecular Weight: 256.258
Synonyms: 1-(2-Deoxy-β-D-erythro-pentofuranosyl)-4-methoxy-5-methyl-3,4-dihydropyrimidin-2(1H)-one;04-Methyl-dT;
Density: 1.37 g/cm3
Boiling Point: 560 °C at 760 mmHg
Flash Point: 292.5 °C
PSA: 93.81000
LogP: -0.79900
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Specification

The Thymidine, 4-O-methyl-(9CI), with the CAS registry number 50591-13-4, is also known as 04-Methyl-dT. This chemical's molecular formula is C11H17N2O5 and molecular weight is 257.26. What's more, its systematic name is 1-(2-Deoxy-β-D-erythro-pentofuranosyl)-4-methoxy-5-methyl-3,4-dihydropyrimidin-2(1H)-one. Its classification code is: Mutation data.

Physical properties of Thymidine, 4-O-methyl-(9CI) are: (1)ACD/LogP: -1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.42; (4)ACD/LogD (pH 7.4): -1.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.01; (8)ACD/KOC (pH 7.4): 4.01; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.47 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 62.68 cm3; (15)Molar Volume: 187.3 cm3; (16)Polarizability: 24.85×10-24 cm3; (17)Surface Tension: 60.1 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 292.5 °C; (20)Enthalpy of Vaporization: 96.8 kJ/mol; (21)Boiling Point: 560 °C at 760 mmHg; (22)Vapour Pressure: 7.15E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(OC)/C(=C\N1[C@@H]2O[C@@H]([C@@H](O)C2)CO)C
(2)InChI: InChI=1/C11H18N2O5/c1-6-4-13(11(16)12-10(6)17-2)9-3-7(15)8(5-14)18-9/h4,7-10,14-15H,3,5H2,1-2H3,(H,12,16)/t7-,8+,9+,10?/m0/s1
(3)InChIKey: UWJHNTGDBVTLFO-UWOKOIHUBP