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| CAS No.: | 1190307-88-0 |
|---|---|
| Name: | Sofosbuvir |
| Molecular Structure: | |
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| Formula: | C22H29FN3O9P |
| Molecular Weight: | 529.459 |
| Synonyms: | N-[[P(S),2'R]-2'-Deoxy-2'-fluoro-2'-methyl-P-phenyl-5'-uridylyl]-L-alanine 1-methylethyl ester; |
| EINECS: | 695-717-4 |
| Density: | 1.4±0.1 g/cm3 |
| PSA: | 167.99000 |
| LogP: | 2.04740 |
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Specification
The PSI 7977, with the CAS registry number 1190307-88-0, is also known as N-[[P(S),2'R]-2'-Deoxy-2'-fluoro-2'-methyl-P-phenyl-5'-uridylyl]-L-alanine 1-methylethyl ester. This chemical's molecular formula is C22H29FN3O9P and molecular weight is 529.45. What's more, its systematic name is Isopropyl (2S)-2-{[{[(2R,3R,4R,5S)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-fluoro-3-hydroxy-4-methyltetrahydro-2-furanyl]methoxy}(phenoxy)phosphoryl]amino}propanoate.
Physical properties of PSI 7977 are: (1)ACD/LogP: 1.62±0.60; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 10.00; (6)ACD/BCF (pH 7.4): 9.89; (7)ACD/KOC (pH 5.5): 180.83; (8)ACD/KOC (pH 7.4): 178.89; (9)#H bond acceptors: 12; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 162.54 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 123.5±0.4 cm3; (15)Molar Volume: 374.6±5.0 cm3; (16)Polarizability: 48.9±0.5×10-24cm3; (17)Surface Tension: 58.7±5.0 dyne/cm; (18)Density: 1.4±0.1 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@](C(O1)[n@]2ccc(=O)[nH]c2=O)(C)F)O)Oc3ccccc3
(2)Std. InChI: InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20?,22+,36?/m0/s1
(3)Std. InChIKey: TTZHDVOVKQGIBA-VKRUXWAVSA-N