C20H23N5O6 Adenosin, N-benzoil-2′-O-(2-metoksietil)- (9CI, ACI)
| Sifat Fisik Utama | Nilai | Kondisi |
| Berat Molekul | 429.43 | - |
| Kepadatan (Diprediksi) | 1,53±0,1 gram/cm3 | Suhu: 20 °C; Tekan: 760 Torr |
| pKa (Diprediksi) | 13,15±0,70 | Suhu Paling Asam: 25 °C |
SENYUM Kanonik O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
SENYUM Isomer 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
Di ChI
InciChi=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/jam2-6,1 0-11,13,15-16,20,26-27H,7-9H2,1H3,(H,21,22,24,28)/t13-,15-,16-,20-/m1/s1
Kunci InChI
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Nama Lain Zat ini
N-Benzoil-2′-O-(2-metoksietil)adenosin (ACI); N6-Benzoil-2′-O-(2-metoksietil)adenosin
Spektrum tersedia
1 jam NMR
13C NMR
| Properti tersedia |
| Biologis |
| Kimia |
| Kepadatan |
| Lipinski |
| Terkait Struktur |
Biologis
| Milik | Nilai | Kondisi | Sumber |
| Faktor Biokonsentrasi | 3.71 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 14.6 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 20.9 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 21.8 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 21.9 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 21.8 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 21.4 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 17.6 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 6.52 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.08 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Milik | Nilai | Kondisi | Sumber |
| Koc | 53.2 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Suhu: 25 °C | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Koc | 93.5 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 15.5 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 1.30 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 1,90 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 2.05 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 2.07 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 2.07 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 2.07 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 2.06 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 1,98 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 0,76 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 2,085±0,689 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 0,030 gram/L | Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,17 gram/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,0429 gram/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,030 gram/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,029 gram/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,029 gram/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,029 gram/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,029 gram/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,036 gram/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,094 gram/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,60 gram/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,029 gram/L | Air Tanpa Buffer pH 6,38; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 7,0 x 10-5 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 3,9 x 10-4 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,00 x 10-4 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 7,0 x 10-5 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,7 x 10-5 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,7 x 10-5 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,7 x 10-5 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan Molar | 6,8 x 10-5 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 8,3 x 10-5 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 2,2 x 10-4 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,4 x 10-3 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 6,7 x 10-5 mol/L | Air Tanpa Buffer pH 6,38; Suhu: 25 °C | (1) ACD |
| Berat Molekul | 429.43 | ||
| pKa | 13,15±0,70 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 8,80±0,10 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kepadatan
| Milik | Nilai | Kondisi | Sumber |
| Kepadatan | 1,53±0,1 gram/cm3 | Suhu: 20 °C; Tekan: 760 Torr | (1) ACD |
| Volume Molar | 280,3±7,0 cm3/mol | Suhu: 20 °C; Tekan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Milik | Nilai | Kondisi | Sumber |
| Obligasi yang Dapat Diputar Secara Bebas | 9 | (1) ACD | |
| H Akseptor | 11 | (1) ACD | |
| H Donor | 3 | (1) ACD | |
| H Jumlah Donor/Akseptor | 14 | (1) ACD | |
| logP | 2,085±0,689 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 429.43 |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Terkait Struktur
| Milik | Nilai | Kondisi | Sumber |
| Luas Permukaan Kutub | 141 A2 | (1) ACD | |
(1) Dihitung menggunakan Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1 jam NMR
13C NMR
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