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C30H29FN2O7 Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluoro- (9CI, ACI)
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 548,56 | - |
| Schmelzpunkt (Experimentell) | 118-120 °C | - |
| Dicht (virausgesot) | 1,38 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 9,39 ± 0,10 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES 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
Isomeresch SMILES 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=CC=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 Schlëssel
CSSFZSSZXOCCJB-YULOIDQLSA-N
1 Aneren Numm fir dës Substanz
5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluorouridine (ACI)
Eegeschafte verfügbar
Thermesch
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Schmelzpunkt | 118-120 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nukleosiden, Nukleotiden & Nukleinsäuren, (2018), 37(4), 232-247, CAplus
Spektrum verfügbar
1H NMR
13C NMR
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 3580 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 3580 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 3580 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 3580 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 3580 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 3580 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 3570 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 3430 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2500 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 689 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 12200 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 12200 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 12 100 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 11700 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 8480 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 2340 | pH 10; Temperatur: 25 °C | (1) ACD |
| log D | 4,98 | pH 1; Temperatur: 25 °C | (1) ACD |
| log D | 4,98 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | 4,98 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | 4,98 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | 4,98 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | 4,98 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | 4,98 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | 4,96 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | 4,82 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | 4.26 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,979 ± 0,563 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 9,9 x 10-5 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,9 x 10-5 g/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,9 x 10-5 g/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,9 x 10-5 g/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,9 x 10-5 g/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,9 x 10-5 g/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,9 x 10-5 g/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,9 x 10-5 g/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,9 x 10-5 g/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,4 x 10-4 g/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,0 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Mass Solubilitéit | 9,9 x 10-5 g/l | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 1,8 x 10-7 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-7 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-7 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-7 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-7 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-7 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-7 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-7 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-7 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,5 x 10-7 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 9,2 x 10-7 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-7 mol/l | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 548,56 | ||
| pKa | 9,39 ± 0,10 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,38 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 395,8 ± 5,0 cm3/mol | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 10 | (1) ACD | |
| H Akzepter | 9 | (1) ACD | |
| H Donateuren | 2 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 11 | (1) ACD | |
| logP | 4,979 ± 0,563 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 548,56 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 107 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
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