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| CAS No.: | 163042-96-4 |
|---|---|
| Name: | Namodenoson |
| Molecular Structure: | |
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| Formula: | C18H18ClIN6O4 |
| Molecular Weight: | 544.736 |
| Synonyms: | CF 102;CI-IB-MECA;Chloro-IB-MECA;Cl-IB-MECA;2-Chloro-N(6)-(3-iodobenzyl)-9-(5-(methylcarbamoyl)-beta-D-ribofuranosyl)adenine;1-(2-Chloro-6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-1-deoxy-N-methyl-beta-D-Ribofuranuronamide; |
| Density: | 2.041 g/cm3 |
| Melting Point: | 209 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 134.42000 |
| LogP: | 1.52550 |
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Specification
The 2-Chloro-N6-(3-iodobenzyl)adenosine-5'-N-methyluronamide, with the CAS registry number 163042-96-4, is also known as β-D-Ribofuranuronamide, 1-[2-chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-. This chemical's molecular formula is C18H18ClIN6O4 and molecular weight is 544.73. What's more, its systematic name is (2S,3S,4R,5R)-5-{2-Chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-methyltetrahydro-2-furancarboxamide.
Physical properties of 2-Chloro-N6-(3-iodobenzyl)adenosine-5'-N-methyluronamide are: (1)ACD/LogP: 3.872; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.87; (4)ACD/LogD (pH 7.4): 3.87; (5)ACD/BCF (pH 5.5): 515.39; (6)ACD/BCF (pH 7.4): 515.39; (7)ACD/KOC (pH 5.5): 3038.60; (8)ACD/KOC (pH 7.4): 3038.59; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 134.42 Å2; (13)Index of Refraction: 1.814; (14)Molar Refractivity: 115.545 cm3; (15)Molar Volume: 266.842 cm3; (16)Polarizability: 45.806×10-24cm3; (17)Surface Tension: 74.3 dyne/cm; (18)Density: 2.041 g/cm3.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cccc(c1)CNc4nc(Cl)nc2c4ncn2[C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O
(2)Std. InChI: InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
(3)Std. InChIKey: IPSYPUKKXMNCNQ-PFHKOEEOSA-N