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C30H29FN2O7 Uridin, 5′-O- [BIS (4-methoxyphenyl) phenylmethyl] -2′-deoxy-2′- fluoro- (9CI, ACI)
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 548.56 | - |
| Smeltepunkt (eksperimentelt) | 118-120 ° C. | - |
| Densitet (forudsagt) | 1,38 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr |
| PKA (forudsagt) | 9,39 ± 0,10 | Mest sure temp: 25 ° C |
Kanoniske smil O = C1C = CN (C (= O) N1) C2OC (COC (C = 3C = CC = CC3) (C4 = CC = C (OC) C = C4) C5 = CC = C (OC) C = C5) C (O) C2F
Isomere smil C (OC [C@H] 1O [C@H] ([C@H] (F) [C @@ H] 1O) N2C (= O) NC (= O) C = C2) (C3 = CC = C (OC) C = C3) (C4 = CC = C (OC) C = C4) C5 = CC = C = C5
Inchi
Inchi = 1S/C30H29FN2O7/C1-37-22-12-8-20 (9-13-22) 30 (19-6-4-3-5-7-19,21-10-14-23 (38-2) 15-11-21) 39-18-24-27 (35) 26 (31) 28 (40-24) 33
-17-16-25 (34) 32-29 (33) 36/H3-17,24,26-28,35H, 18H2,1-2H3, (H, 32,34,36)/T24-, 26-, 27-, 28-/m1/s1
Inchi Key
CSSFZSSZXOCCJB-YULOIDQLSA-N
1 andet navn til dette stof
5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′-deoxy-2′-fluorouridin (ACI)
Tilgængelige egenskaber
Termisk
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Smeltepunkt | 118-120 ° C. | (1) Cas | |
(1) Penjarla, Srishylam; Nukleosider, nukleotider og nukleinsyrer, (2018), 37 (4), 232-247, Caplus
Spektre tilgængelige
1H NMR
13c NMR
| Tilgængelige egenskaber |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 3580 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 3580 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 3570 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 3430 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2500 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 689 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 12200 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 12200 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 12200 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 12200 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 12200 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 12200 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 12100 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 11700 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 8480 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 2340 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 4.98 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 4.98 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 4.98 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 4.98 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 4.98 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 4.98 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 4.98 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 4.96 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 4.82 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 4.26 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 4,979 ± 0,563 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 9,9 x 10-5 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 9,9 x 10-5 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,4 x 10-4 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 5,0 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Masseopløselighed | 9,9 x 10-5 g/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 1,8 x 10-7 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,5 x 10-7 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 9,2 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,8 x 10-7 mol/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 548.56 | ||
| PKA | 9,39 ± 0,10 | Mest sure temp: 25 ° C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Ejendom | Værdi | Tilstand | Kilde |
| Densitet | 1,38 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
| Molvolumen | 395,8 ± 5,0 cm3/mol | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 10 | (1) ACD | |
| H acceptorer | 9 | (1) ACD | |
| H donorer | 2 | (1) ACD | |
| H donor/acceptor sum | 11 | (1) ACD | |
| Logp | 4,979 ± 0,563 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 548.56 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 107 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1H NMR
13c NMR
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