C20H23N5O6 Adénosin, N-benzoil-2′-O-(2-methoxyethyl)- (9CI, ACI)
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 429.43 | - |
| Kapadetan (diprediksi) | 1,53±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 13.15±0.70 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
Isomerik 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
InChI
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 Key
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Ngaran séjén pikeun Zat ieu
N-Benzoil-2′-O-(2-methoxyethyl)adénosin (ACI); N6-Benzoil-2′-O-(2-methoxyethyl)adénosin
Spéktra sadia
1H NMR
13C NMR
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
Biologis
| Harta | Nilai | kaayaan | 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) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | kaayaan | 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 |
| Harta | Nilai | kaayaan | 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 |
| Kalarutan Intrinsik Massa | 0,030 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,17 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,0429 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,030 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,029 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,029 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,029 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,029 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,036 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,094 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,60 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,029 g/L | Cai Unbuffered pH 6,38; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 7,0 x 10-5 mol/L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,9 x 10-4 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,00 x 10-4 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,0 x 10-5 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,7 x 10-5 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,7 x 10-5 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,7 x 10-5 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 6,8 x 10-5 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 8,3 x 10-5 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,2 x 10-4 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,4 x 10-3 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,7 x 10-5 mol / L | Cai Unbuffered pH 6,38; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 429.43 | ||
| pKa | 13.15±0.70 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 8.80±0.10 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,53±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 280,3±7,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 9 | (1) ACD | |
| H Akséptor | 11 | (1) ACD | |
| H Donor | 3 | (1) ACD | |
| H Donor / Akséptor Jumlah | 14 | (1) ACD | |
| logP | 2,085±0,689 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 429.43 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 141 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
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