C13H19N5O5 Adenosin, 2′ -O-(2-methoxyethyl)- (9CI, ACI)
Nomer Registry CAS
168427-74-5
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 325.32 | - |
| Titik didih (diprediksi) | 639,0±65,0 °C | Pencet: 760 Torr |
| Kapadhetan (Prediksi) | 1,70±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 13.12±0.70 | Suhu Paling Asam: 25 °C |
SMILES kanonik
OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OCCOC)C1O
Isomerik SMILES
O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(N)N=CN3
IngChI
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
Kunci Inchi
PUDXUJRJLRLJIU-QYVSTXNMSA-N
1 Jeneng Liyane kanggo Zat iki
2'-O-(2-Methoxyethyl)adenosine (ACI)
Spectra kasedhiya
1 H NMR
13 C NMR
Properti kasedhiya
biologi
Kimia
Kapadhetan
Lipinski
Struktur Gegandhengan
Thermal
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.18 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.31 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.32 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.32 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.32 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.32 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Koc | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 3.39 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 19.4 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 38.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 42.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 42.5 | pH 7; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Koc | 42.5 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 42.5 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 42.5 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | -1.94 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | -1.48 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | -0.64 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 0.12 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 0.41 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 0,462±0,647 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 4,2 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 999 g/l | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 381 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 55 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 9,4 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,9 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,2 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,2 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,2 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,2 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,2 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,2 g/L | Banyu Unbuffered pH 8,08; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 0,013 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,07 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,17 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,17 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,029 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,015 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 0,013 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,013 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,013 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,013 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,013 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,013 mol/L | Banyu Unbuffered pH 8,08; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 325.32 | ||
| pKa | 13.12±0.70 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3.82±0.10 | Suhu Paling Dasar: 25 °C | (1) ACD |
| Tekanan uap | 3,35 x 10-17 Torr | Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,70±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 191,2±7,0 cm3/mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 8 | (1) ACD | |
| H. Akseptor | 10 | (1) ACD | |
| H. Donor | 4 | (1) ACD | |
| H Jumlah Donor / Akseptor | 14 | (1) ACD | |
| logP | 0,462±0,647 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 325.32 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | Sumber Kondisi |
| Area lumahing kutub | 138 A2 | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Titik didih | 639,0±65,0 °C | Pencet: 760 Torr | (1) ACD |
| Entalpi Penguapan | 99,17±3,0 kJ/mol | Pencet: 760 Torr | (1) ACD |
| Titik Flash | 340,2±34,3 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
13C NMR
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