C20H23N5O6 Adenosine, N-benzoyl-2′-O-(2-metoksyethyl)- (9CI, ACI)
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 429.43 | - |
| Dichtheid (foarsein) | 1,53 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 13.15±0.70 | Soerste temperatuer: 25 °C |
Kanonike SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
Isomere SMILES O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3
YnChI
InChI=1S/C20H23N5O6/c1-29-7-8-30-16-15(27)13(9-26)31-20(16)25 -11-23-14-17(21-10-22-18(14)25)24-19(28)12-5-3-2-4-6-12/h2-6,1 0-11,13,15-16,20,26-27H,7-9H2,1H3,(H,21,22,24,28)/t13-,15-,16-,20-/m1/s1
InChI-kaai
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Oare nammen foar dizze stof
N-Benzoyl-2′-O-(2-metoksyetyl)adenosine (ACI); N6-Benzoyl-2′-O-(2-metoksyetyl)adenosine
Spektra beskikber
1H NMR
13C NMR
| Beskikbere eigenskippen |
| Biologysk |
| Gemysk |
| Dichtheid |
| Lipinski |
| Struktuer relatearre |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 3.71 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 14.6 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 20.9 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 21.8 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 21.9 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 21.8 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 21.4 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 17.6 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 6.52 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.08 | pH 10; Temperatuer: 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 | 53.2 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 93.5 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 15.5 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logD | 1.30 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | 1.90 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 2.05 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 2.07 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 2.07 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 2.07 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 2.06 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 1.98 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 0.76 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 2.085±0.689 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 0,030 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,17 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,0429 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,030 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,029 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,029 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,029 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,029 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,036 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,094 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,60 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 0,029 g/L | Unbufferd wetter pH 6.38; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 7,0 x 10-5 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 3,9 x 10-4 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,00 x 10-4 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 7,0 x 10-5 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,7 x 10-5 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,7 x 10-5 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,7 x 10-5 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 6,8 x 10-5 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 8,3 x 10-5 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,2 x 10-4 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,4 x 10-3 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,7 x 10-5 mol/L | Unbufferd wetter pH 6.38; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 429.43 | ||
| pKa | 13.15±0.70 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | 8.80±0.10 | Meast basistemperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichtheid
| Besit | Wearde | Betingst | Boarne |
| Dichtheid | 1,53 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 280,3 ± 7,0 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 rotearbere obligaasjes | 9 | (1) ACD | |
| H-akseptors | 11 | (1) ACD | |
| H Donateurs | 3 | (1) ACD | |
| H Donor/Akseptor Som | 14 | (1) ACD | |
| logP | 2.085±0.689 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 429.43 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Poaloerflak | 141 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
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