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| CAS No.: | 83705-13-9 |
|---|---|
| Name: | Selenazofurin |
| Molecular Structure: | |
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| Formula: | C9H12N2O5Se |
| Molecular Weight: | 307.165 |
| Synonyms: | CI935;NSC 340847;PD 111232;Selenazofurin; |
| Boiling Point: | 688 °C at 760 mmHg |
| Flash Point: | 369.9 °C |
| PSA: | 125.90000 |
| LogP: | -1.90820 |
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Specification
The CAS register number of 4-Selenazolecarboxamide,2-b-D-ribofuranosyl- is 83705-13-9. It also can be called as Selenazofurin and the systematic name about this chemical is (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-selenazol-2-yl)-D-ribitol. The molecular formula about this chemical is C9H12N2O5Se and the molecular weight is 307.16.
Physical properties about 4-Selenazolecarboxamide,2-b-D-ribofuranosyl- are: (1)ACD/LogP: -1.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.82; (4)ACD/LogD (pH 7.4): -1.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.44; (8)ACD/KOC (pH 7.4): 2.44; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 70.12 Å2; (13)Flash Point: 369.9 °C; (14)Enthalpy of Vaporization: 105.93 kJ/mol; (15)Boiling Point: 688 °C at 760 mmHg; (16)Vapour Pressure: 7.06E-20 mmHg at 25 °C
Preparation: this chemical can be prepared by methyl 2-b-D-ribofuranosyl-4-selenazolecarboxylate. This reaction will need reagent of NH3(g) and solvent of methanol. The reaction time is 8 hours with reaction temperature of 10 °C. The yield is about 85%.
Uses of 4-Selenazolecarboxamide,2-b-D-ribofuranosyl-: it can be used to produce selenazofurin 5'-monophosphate. This reaction will need reagents of phosphoryl chloride, pyridine, water and solvent of acetonitrile. The reaction time is 4 hours with reaction temperature of 0 °C. The yield is about 42%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1nc([se]c1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)N
(2)InChI: InChI=1/C9H12N2O5Se/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1
(3)InChIKey: CKMBACZHCFMPLQ-DBRKOABJBX
(4)Std. InChI: InChI=1S/C9H12N2O5Se/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1
(5)Std. InChIKey: CKMBACZHCFMPLQ-DBRKOABJSA-N