C13H19N5O5 Adenosine, 2'-O-(2-methoxyethyl)- (9CI, ACI)
CAS Registry Number
168427-74-5
| Key Physical Properties | Wearde | Betingst |
| Molekulêr gewicht | 325.32 | - |
| Kookpunt (foarsein) | 639,0±65,0 °C | Druk: 760 Torr |
| Tichtheid (foarsein) | 1,70±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (foarsein) | 13,12±0,70 | Meast soere Temp: 25 °C |
Canonical SMILES
OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OCCOC)C1O
Isomere SMILES
O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(N)N=CN3
InChI
InChI= 1S/C13H19N5O5/c1-21-2-3-22-10-9(20)7(4-19)23-13(10)18-6-17-8-11(14)15-5-16- 12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3, (H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChI Key
PUDXUJRJLRLJIU-QYVSTXNMSA-N
1 Oare namme foar dizze stof
2′ -O-(2-Methoxyethyl)adenosine (ACI)
Spectra beskikber
1H NMR
13C NMR
Eigenskippen beskikber
Biologysk
Gemysk
Tichtheid
Lipinski
Struktuer Related
Thermal
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.18 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.31 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.32 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.32 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.32 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.32 | pH 10; Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Koc | 1.0 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 3.39 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 19.4 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 38,0 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 42,0 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 42.5 | pH 7; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 42.5 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 42.5 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 42.5 | pH 10; Temp: 25 °C | (1) ACD |
| logD | -1.94 | pH 1; Temp: 25 °C | (1) ACD |
| logD | -1.48 | pH 2; Temp: 25 °C | (1) ACD |
| logD | -0.64 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 0.12 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 0.41 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 0.46 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 0.46 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 0.46 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 0.46 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 0.46 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 0.462±0.647 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4,2 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 999 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 381 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 55 g/l | pH 3; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 9,4 g/l | pH 4; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,9 g/l | pH 5; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,2 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,2 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,2 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,2 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,2 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 4,2 g/L | Unbuffered wetter pH 8,08; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 0,013 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,07 mol/l | pH 1; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,17 mol/l | pH 2; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,17 mol/l | pH 3; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,029 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,015 mol/l | pH 5; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 0,013 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | Unbuffered wetter pH 8,08; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 325.32 | ||
| pKa | 13,12±0,70 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | 3,82±0,10 | Meast Basic Temp: 25 °C | (1) ACD |
| Dampdruk | 3,35 x 10-17 Torr | Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,70±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molar Volume | 191,2±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)
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 8 | (1) ACD | |
| H Aksepteurs | 10 | (1) ACD | |
| H Donateurs | 4 | (1) ACD | |
| H Donor / Akseptor Sum | 14 | (1) ACD | |
| logP | 0.462±0.647 | Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 325.32 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst Boarne |
| Polar Surface Area | 138 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Kookpunt | 639,0±65,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpy fan ferdamping | 99,17±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flash Point | 340,2±34,3 °C | (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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