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C30H29FN2O7 Uridine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoksy-2'-fluoro- (9CI, ACI)
| Key Physical Properties | Wearde | Betingst |
| Molekulêr gewicht | 548.56 | - |
| Smeltpunt (eksperiminteel) | 118-120 °C | - |
| Tichtheid (foarsein) | 1,38±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (foarsein) | 9,39±0,10 | Meast soere Temp: 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
Isomere 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 Key
CSSFZSSZXOCCJB-YULOIDQLSA-N
1 Oare namme foar dizze stof
5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluorouridine (ACI)
Eigenskippen beskikber
Thermal
Thermal
| Besit | Wearde | Betingst | Boarne |
| Smeltpunt | 118-120 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nucleosiden, Nucleotides & Nucleic Acids, (2018), 37(4), 232-247, CAplus
Spectra beskikber
1H NMR
13C NMR
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 3580 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3580 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3580 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3580 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3580 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3580 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3570 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3430 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2500 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 689 | pH 10; Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| 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 |
| Mass Intrinsic Solubility | 9,9 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 9,9 x 10-5 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 9,9 x 10-5 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 9,9 x 10-5 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 9,9 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 9,9 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 9,9 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 9,9 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 9,9 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 1,4 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,0 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Massasolubiliteit | 9,9 x 10-5 g/L | Unbuffered wetter pH 7,00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,8 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 2,5 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 9,2 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-7 mol/L | Unbuffered wetter pH 7,00; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 548.56 | ||
| pKa | 9,39±0,10 | Meast soere Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,38±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molar Volume | 395,8±5,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 10 | (1) ACD | |
| H Aksepteurs | 9 | (1) ACD | |
| H Donateurs | 2 | (1) ACD | |
| H Donor / Akseptor Sum | 11 | (1) ACD | |
| logP | 4.979±0.563 | Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 548.56 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 107 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
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