C20H23N5O6 Adenozin, N-benzoyl-2′-O-(2-methoxyethyl)- (9CI, ACI)
| Pwopriyete fizik kle yo | Valè | Kondisyon |
| Pwa molekilè | 429.43 | - |
| Dansite (Prevwa) | 1.53±0.1 g/cm3 | Tanperati: 20 °C; Press: 760 Torr |
| pKa (Prevwa) | 13.15±0.70 | Tanperati ki pi asid: 25 °C |
Canonical SMILES 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 kle
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Lòt Non pou sibstans sa a
N-Benzoyl-2′-O-(2-methoxyethyl)adenosine (ACI); N6-Benzoyl-2′-O-(2-methoxyethyl)adenosine
Spectre ki disponib
1H RMN
13C RMN
| Pwopriyete ki disponib |
| Byolojik |
| Chimik |
| Dansite |
| Lipinski |
| Estrikti ki gen rapò |
Byolojik
| Pwopriyete | Valè | Kondisyon | Sous |
| Faktè byokonsantrasyon | 3.71 | pH 1; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 14.6 | pH 2; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 20.9 | pH 3; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 21.8 | pH 4; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 21.9 | pH 5; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 21.8 | pH 6; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 21.4 | pH 7; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 17.6 | pH 8; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 6.52 | pH 9; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.08 | pH 10; Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chimik
| Pwopriyete | Valè | Kondisyon | Sous |
| Koc | 53.2 | pH 1; Tanperati: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Tanperati: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Tanperati: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Tanperati: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Tanperati: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Tanperati: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Tanperati: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Koc | 93.5 | pH 9; Tanperati: 25 °C | (1) ACD |
| Koc | 15.5 | pH 10; Tanperati: 25 °C | (1) ACD |
| logD | 1.30 | pH 1; Tanperati: 25 °C | (1) ACD |
| logD | 1.90 | pH 2; Tanperati: 25 °C | (1) ACD |
| logD | 2.05 | pH 3; Tanperati: 25 °C | (1) ACD |
| logD | 2.07 | pH 4; Tanperati: 25 °C | (1) ACD |
| logD | 2.07 | pH 5; Tanperati: 25 °C | (1) ACD |
| logD | 2.07 | pH 6; Tanperati: 25 °C | (1) ACD |
| logD | 2.06 | pH 7; Tanperati: 25 °C | (1) ACD |
| logD | 1.98 | pH 8; Tanperati: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Tanperati: 25 °C | (1) ACD |
| logD | 0.76 | pH 10; Tanperati: 25 °C | (1) ACD |
| logP | 2.085±0.689 | Tanperati: 25 °C | (1) ACD |
| Mass Intrinsèque Solibilite | 0.030 g/L | Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.17 g/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.0429 g/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.030 g/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.029 g/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.029 g/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.029 g/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.029 g/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.036 g/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.094 g/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.60 g/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Solibilite mas | 0.029 g/L | Dlo san tampon pH 6.38; Tanperati: 25 °C | (1) ACD |
| Solibilite intrinsèque molè | 7.0 x 10-5 mol/L | Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 3.9 x 10-4 mol/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.00 x 10-4 mol/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 7.0 x 10-5 mol/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.7 x 10-5 mol/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.7 x 10-5 mol/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.7 x 10-5 mol/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Solibilite molè | 6.8 x 10-5 mol/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 8.3 x 10-5 mol/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 2.2 x 10-4 mol/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 1.4 x 10-3 mol/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Solibilite molè | 6.7 x 10-5 mol/L | Dlo san tampon pH 6.38; Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 429.43 | ||
| pKa | 13.15±0.70 | Tanperati ki pi asid: 25 °C | (1) ACD |
| pKa | 8.80±0.10 | Tanperati ki pi fondamantal: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dansite
| Pwopriyete | Valè | Kondisyon | Sous |
| Dansite | 1.53±0.1 g/cm3 | Tanperati: 20 °C; Press: 760 Torr | (1) ACD |
| Volim molè | 280.3±7.0 cm3/mol | Tanperati: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Pwopriyete | Valè | Kondisyon | Sous |
| Obligasyon ki ka vire lib | 9 | (1) ACD | |
| H Aseptè | 11 | (1) ACD | |
| H Donatè | 3 | (1) ACD | |
| H Sòm donatè/akseptè | 14 | (1) ACD | |
| logP | 2.085±0.689 | Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 429.43 |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Pwopriyete | Valè | Kondisyon | Sous |
| Zòn Sifas Polè | 141 A2 | (1) ACD | |
(1) Kalkile avèk lojisyèl Devlopman Chimi Avanse (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectre ki disponib
1H RMN
13C RMN
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