C20H23N5O6 Adenosine, N-benzoyl-2′-O-(2-methocsaitil)- (9CI, ACI)
| Príomh-Airíonna Fisiceacha | Luach | Coinníoll |
| Meáchan Móilíneach | 429.43 | - |
| Dlús (Tuartha) | 1.53±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr |
| pKa (Tuartha) | 13.15±0.70 | Teocht is Airde: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
Isomeric 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
Eochair InChI
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Ainmneacha Eile don tSubstaint seo
N-Benzoyl-2′-O-(2-methocsaitile)adenosine (ACI); N6-Benzoyl-2′-O-(2-methocsaitile)adenosine
Spectra ar fáil
1H NMR
13C NMR
| Airíonna ar fáil |
| Bitheolaíoch |
| Ceimiceach |
| Dlús |
| Lipinski |
| Struchtúr Gaolmhar |
Bitheolaíoch
| Maoin | Luach | Coinníoll | Foinse |
| Fachtóir Bithtiúchana | 3.71 | pH 1; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 14.6 | pH 2; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 20.9 | pH 3; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 21.8 | pH 4; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 21.9 | pH 5; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 21.8 | pH 6; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 21.4 | pH 7; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 17.6 | pH 8; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 6.52 | pH 9; Teocht: 25 °C | (1) ACD |
| Fachtóir Bithtiúchana | 1. 08 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimiceach
| Maoin | Luach | Coinníoll | Foinse |
| Koc | 53.2 | pH 1; Teocht: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Teocht: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Teocht: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Teocht: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Teocht: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Teocht: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Teocht: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Koc | 93.5 | pH 9; Teocht: 25 °C | (1) ACD |
| Koc | 15.5 | pH 10; Teocht: 25 °C | (1) ACD |
| logD | 1. 30 | pH 1; Teocht: 25 °C | (1) ACD |
| logD | 1. 90 | pH 2; Teocht: 25 °C | (1) ACD |
| logD | 2. 05 | pH 3; Teocht: 25 °C | (1) ACD |
| logD | 2. 07 | pH 4; Teocht: 25 °C | (1) ACD |
| logD | 2. 07 | pH 5; Teocht: 25 °C | (1) ACD |
| logD | 2. 07 | pH 6; Teocht: 25 °C | (1) ACD |
| logD | 2. 06 | pH 7; Teocht: 25 °C | (1) ACD |
| logD | 1. 98 | pH 8; Teocht: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Teocht: 25 °C | (1) ACD |
| logD | 0.76 | pH 10; Teocht: 25 °C | (1) ACD |
| logP | 2.085±0.689 | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Aifrinn | 0.030 g/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.17 g/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.0429 g/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.030 g/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.029 g/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.029 g/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.029 g/L | pH 6; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.029 g/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.036 g/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.094 g/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.60 g/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Aifreann | 0.029 g/L | Uisce Neamh-mhaolaithe pH 6.38; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Intreach Molar | 7.0 x 10-5 mol/L | Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 3.9 x 10-4 mol/L | pH 1; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.00 x 10-4 mol/L | pH 2; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 7.0 x 10-5 mol/L | pH 3; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.7 x 10-5 mol/L | pH 4; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.7 x 10-5 mol/L | pH 5; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.7 x 10-5 mol/L | pH 6; Teocht: 25 °C | (1) ACD |
| Maoin | Luach | Coinníoll | Foinse |
| Tuaslagthacht Molar | 6.8 x 10-5 mol/L | pH 7; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 8.3 x 10-5 mol/L | pH 8; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 2.2 x 10-4 mol/L | pH 9; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 1.4 x 10-3 mol/L | pH 10; Teocht: 25 °C | (1) ACD |
| Tuaslagthacht Molar | 6.7 x 10-5 mol/L | Uisce Neamh-mhaolaithe pH 6.38; Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 429.43 | ||
| pKa | 13.15±0.70 | Teocht is Airde: 25 °C | (1) ACD |
| pKa | 8.80±0.10 | Teocht is Bunúsaí: 25 °C | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlús
| Maoin | Luach | Coinníoll | Foinse |
| Dlús | 1.53±0.1 g/cm3 | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
| Toirt Molar | 280.3±7.0 cm3/mól | Teocht: 20 °C; Brúigh: 760 Torr | (1) ACD |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Maoin | Luach | Coinníoll | Foinse |
| Bannaí Rothlach Saor in Aisce | 9 | (1) ACD | |
| H Glacadóirí | 11 | (1) ACD | |
| H Deontóirí | 3 | (1) ACD | |
| H Suim Deontóra/Ghlacadóir | 14 | (1) ACD | |
| logP | 2.085±0.689 | Teocht: 25 °C | (1) ACD |
| Meáchan Móilíneach | 429.43 |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struchtúr Gaolmhar
| Maoin | Luach | Coinníoll | Foinse |
| Achar Dromchla Polar | 141 A2 | (1) ACD | |
(1) Arna ríomh ag baint úsáide as Bogearraí Ardfhorbartha Ceimice (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ar fáil
1H NMR
13C NMR
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