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403842-38-6

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Basic Information
CAS No.: 403842-38-6
Name: 2-(1-HEXYNYL)-N-METHYLADENOSINE
Molecular Structure:
Molecular Structure of 403842-38-6 (2-(1-HEXYNYL)-N-METHYLADENOSINE)
Formula: C17H23N5O4
Molecular Weight: 361.3956
Synonyms: Adenosine,2-(1-hexynyl)-N-methyl- (9CI);
Density: 1.464 g/cm3
Boiling Point: 696.828 °C at 760 mmHg
Flash Point: 375.228 °C
Solubility: 16 mg/mL in DMSO
Appearance: white solid
Hazard Symbols: HarmfulXn
Risk Codes: 22
Safety: 36
PSA: 125.55000
LogP: 0.09420
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Specification

The Adenosine,2-(1-hexyn-1-yl)-N-methyl-, with the CAS registry number 403842-38-6, is also known as 2-(1-Hexynyl)-N-methyladenosine. It belongs to the product category of Adenosine Receptor. This chemical's molecular formula is C17H23N5O4 and molecular weight is 361.3956. What's more, its systematic name is 2-Hex-1-yn-1-yl-N-methyladenosine. Besides, it is white solid and it’s solubility is 16 mg/mL in DMSO. In addition, as a chemical, it may cause damage to health. During using it, wear suitable protective clothing. 

Physical properties about Adenosine,2-(1-hexyn-1-yl)-N-methyl- are: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 72; (8)ACD/KOC (pH 7.4): 72; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 125.55 Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 92.993 cm3; (15)Molar Volume: 246.899 cm3; (16)Polarizability: 36.865×10-24cm3; (17)Surface Tension: 57.757 dyne/cm; (18)Density: 1.464 g/cm3; (19)Flash Point: 375.228 °C; (20)Enthalpy of Vaporization: 107.163 kJ/mol; (21)Boiling Point: 696.828 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: n2c1c(nc(C#CCCCC)nc1n(c2)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO)NC
(2) InChI: InChI=1/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13-,14-,17-/m1/s1
(3) InChIKey: KOCIMZNSNPOGOP-IWCJZZDYBH