CAS No.38048-32-7,S-(4-NITROBENZYL)-6-THIOINOSINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	38048-32-7
Name:	S-(4-NITROBENZYL)-6-THIOINOSINE
Article Data:	3

Formula:	C₁₇H₁₇N₅O₆S
Molecular Weight:	419.418
Synonyms:	6-[(4-Nitrobenzyl)thio]-9-b-D-ribofuranosylpurine;NBMPR;NSC 296962;6-[(4-Nitrobenzyl)sulfanyl]-9-(β-D-ribofuranosyl)-9H-purine;S-(p-Nitrobenzyl)-6-mercapto-9-b-D-ribofuranosylpurine;9H-Purine, 6-[[(4-nitrophenyl)methyl]thio]-9-β-D-ribofuranosyl-;
EINECS:	253-753-4
Density:	1.78 g/cm³
Melting Point:	187-190 °C(lit.)
Boiling Point:	770.2 °C at 760 mmHg
Flash Point:	419.6 °C
Appearance:	Off-White Solid
Safety:	24/25
PSA:	184.64000
LogP:	1.16150

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Specification

The CAS registry number of Inosine,6-S-[(4-nitrophenyl)methyl]-6-thio- is 38048-32-7. Its EINECS registry number is 253-753-4. The systematic name is 6-[(4-nitrobenzyl)sulfanyl]-9-(β-D-ribofuranosyl)-9H-purine. In addition, the molecular formula is C₁₇H₁₇N₅O₆S and the molecular weight is 419.41. What's more, it is a kind of off-white solid and belongs to the classes of Bases & Related Reagents; Heterocycles; Inhibitors; Nucleotides; Sulfur & Selenium Compounds. The storage temperature of this chemical is 2-10 °C.

Physical properties about Inosine,6-S-[(4-nitrophenyl)methyl]-6-thio- are: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1.07; (6)ACD/BCF (pH 7.4): 1.07; (7)ACD/KOC (pH 5.5): 36.58; (8)ACD/KOC (pH 7.4): 36.58; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 151.64 Å²; (13)Index of Refraction: 1.807; (14)Molar Refractivity: 101.23 cm³; (15)Molar Volume: 235.1 cm³; (16)Polarizability: 40.13 ×10^-24cm³; (17)Surface Tension: 85.9 dyne/cm; (18)Density: 1.78 g/cm³; (19)Flash Point: 419.6 °C; (20)Enthalpy of Vaporization: 117.64 kJ/mol; (21)Boiling Point: 770.2 °C at 760 mmHg; (22)Vapour Pressure: 5.89E-25 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)CSc4ncnc2c4ncn2[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO
(2)InChI: InChI=1/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
(3)InChIKey: DYCJFJRCWPVDHY-LSCFUAHRBP