CAS No.3001-45-4,8-MERCAPTOADENOSINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3001-45-4
Name:	8-MERCAPTOADENOSINE
Article Data:	12

Formula:	C₁₀H₁₃N₅O₄S
Molecular Weight:	299.31
Synonyms:	NSC 90395;8-Thioxoadenosine;8H-Purine-8-thione,6-amino-7,9-dihydro-9-b-D-ribofuranosyl-;8-Mercaptoadenosine;8-Thioadenosine;9H-Purine-8-thiol,6-amino-9-b-D-ribofuranosyl- (7CI,8CI);
Density:	2.18 g/cm³
Boiling Point:	544.5 °C at 760 mmHg
Flash Point:	283.1 °C
PSA:	178.34000
LogP:	-1.11010

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Specification

The Adenosine,7,8-dihydro-8-thioxo-, with the CAS registry number 3001-45-4, is also known as 2-Thioadenosine. This chemical's molecular formula is C₁₀H₁₃N₅O₄S and molecular weight is 299.3063. What's more, its IUPAC name is 2-Amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.

Physical properties about Adenosine,7,8-dihydro-8-thioxo- are: (1)ACD/LogP: -2.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.72; (4)ACD/LogD (pH 7.4): -2.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 103.45 Å²; (13)Index of Refraction: 1.975; (14)Molar Refractivity: 67.28 cm³; (15)Molar Volume: 136.8 cm³; (16)Polarizability: 26.67×10^-24cm³; (17)Surface Tension: 108.4 dyne/cm; (18)Density: 2.18 g/cm³; (19)Flash Point: 283.1 °C; (20)Enthalpy of Vaporization: 94.64 kJ/mol; (21)Boiling Point: 544.5 °C at 760 mmHg; (22)Vapour Pressure: 3.98E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C3\N=C1/C(\N=C/N1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)=C(\N)N3
(2) InChI: InChI=1/C10H13N5O4S/c11-7-4-8(14-10(20)13-7)15(2-12-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1
(3) InChIKey: LTESOZAUMTUKQX-UUOKFMHZBE