C20H23N5O6 Adenosine, N-Benzoyl-2′-O- (2-Methoxyethyl)-(9CI, ACI)
| Kle pwopriyete fizik | Valè | Kondisyon |
| Pwa molekilè | 429.43 | - |
| Dansite (prevwa) | 1.53 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr |
| PKA (prevwa) | 13.15 ± 0.70 | Pifò asid tanperati: 25 ° C |
Souri kanonyal 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) 12-5-2-4-6-12/h2-3-6, 28) 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
Spèktr ki disponib
1H NMR
13c NMR
| Pwopriyete ki disponib |
| Biolojik |
| Chimik |
| Densite |
| Lipinski |
| Estrikti ki gen rapò |
Biolojik
| Posesyon | Valè | Kondisyon | Sous |
| Faktè bioconcentration | 3.71 | Ph 1; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 14.6 | pH 2; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 20.9 | pH 3; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 21.8 | pH 4; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 21.9 | pH 5; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 21.8 | pH 6; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 21.4 | pH 7; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 17.6 | pH 8; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 6.52 | pH 9; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1.08 | pH 10; Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Chimik
| Posesyon | Valè | Kondisyon | Sous |
| Ka | 53.2 | Ph 1; Tan: 25 ° C | (1) ACD |
| Ka | 210 | pH 2; Tan: 25 ° C | (1) ACD |
| Ka | 299 | pH 3; Tan: 25 ° C | (1) ACD |
| Ka | 312 | pH 4; Tan: 25 ° C | (1) ACD |
| Ka | 314 | pH 5; Tan: 25 ° C | (1) ACD |
| Ka | 313 | pH 6; Tan: 25 ° C | (1) ACD |
| Ka | 306 | pH 7; Tan: 25 ° C | (1) ACD |
| Ka | 253 | pH 8; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Ka | 93.5 | pH 9; Tan: 25 ° C | (1) ACD |
| Ka | 15.5 | pH 10; Tan: 25 ° C | (1) ACD |
| Logd | 1.30 | Ph 1; Tan: 25 ° C | (1) ACD |
| Logd | 1.90 | pH 2; Tan: 25 ° C | (1) ACD |
| Logd | 2.05 | pH 3; Tan: 25 ° C | (1) ACD |
| Logd | 2.07 | pH 4; Tan: 25 ° C | (1) ACD |
| Logd | 2.07 | pH 5; Tan: 25 ° C | (1) ACD |
| Logd | 2.07 | pH 6; Tan: 25 ° C | (1) ACD |
| Logd | 2.06 | pH 7; Tan: 25 ° C | (1) ACD |
| Logd | 1.98 | pH 8; Tan: 25 ° C | (1) ACD |
| Logd | 1.54 | pH 9; Tan: 25 ° C | (1) ACD |
| Logd | 0.76 | pH 10; Tan: 25 ° C | (1) ACD |
| logp | 2.085 ± 0.689 | Tan: 25 ° C | (1) ACD |
| Mas solubilite intrinsèques | 0.030 g/l | Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.17 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.0429 g/l | pH 2; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.030 g/l | pH 3; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.029 g/l | pH 4; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.029 g/l | pH 5; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.029 g/l | pH 6; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.029 g/l | pH 7; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.036 g/l | pH 8; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.094 g/l | pH 9; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.60 g/l | pH 10; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.029 g/l | PH dlo unbuffered 6.38; Tan: 25 ° C | (1) ACD |
| Molar intrinsèques solubility | 7.0 x 10-5 mol/l | Tan: 25 ° C | (1) ACD |
| Solubilite molè | 3.9 x 10-4 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.00 x 10-4 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 7.0 x 10-5 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.7 x 10-5 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.7 x 10-5 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.7 x 10-5 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Solubilite molè | 6.8 x 10-5 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 8.3 x 10-5 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 2.2 x 10-4 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.4 x 10-3 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.7 x 10-5 mol/l | PH dlo unbuffered 6.38; Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 429.43 | ||
| pka | 13.15 ± 0.70 | Pifò asid tanperati: 25 ° C | (1) ACD |
| pka | 8.80 ± 0.10 | Pifò debaz tanperati: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Densite
| Posesyon | Valè | Kondisyon | Sous |
| Densite | 1.53 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
| Volim molè | 280.3 ± 7.0 cm3/mol | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Posesyon | Valè | Kondisyon | Sous |
| Lib lib wotasyon | 9 | (1) ACD | |
| H akseptab | 11 | (1) ACD | |
| H donatè | 3 | (1) ACD | |
| H donatè/aksepte sòm | 14 | (1) ACD | |
| logp | 2.085 ± 0.689 | Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 429.43 |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Posesyon | Valè | Kondisyon | Sous |
| Zòn sifas polè | 141 A2 | (1) ACD | |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib
1H NMR
13c NMR
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