C20H23N5O6 Adenosin, N-benzoyl-2'-O-(2-methoxyethyl)- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 429,43 | - |
| Densitet (forudsagt) | 1,53±0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 13,15±0,70 | Mest sure temperatur: 25 °C |
Kanoniske SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
Isomere 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-nøgle
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 andre navne for dette stof
N-Benzoyl-2'-O-(2-methoxyethyl)adenosin (ACI); N6-Benzoyl-2'-O-(2-methoxyethyl)adenosin
Tilgængelige spektre
1H-NMR
13C NMR
| Tilgængelige ejendomme |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 3,71 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 14.6 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 20,9 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 21,8 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 21,9 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 21,8 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 21.4 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 17,6 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 6,52 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,08 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 53,2 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 93,5 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 15,5 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 1,30 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 1,90 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 2,05 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 2,07 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 2,07 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 2,07 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 2,06 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 1,98 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 1,54 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 0,76 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 2,085±0,689 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 0,030 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,17 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,0429 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,030 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,029 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,029 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,029 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,029 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,036 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,094 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,60 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,029 g/L | Ubufret vand pH 6,38; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 7,0 x 10-5 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,9 x 10⁻⁴ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,00 x 10⁻⁴ mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,0 x 10-5 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,7 x 10-5 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,7 x 10-5 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,7 x 10-5 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 6,8 x 10-5 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 8,3 x 10-5 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,2 x 10⁻⁴ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-3 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,7 x 10-5 mol/L | Ubufret vand pH 6,38; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 429,43 | ||
| pKa | 13,15±0,70 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 8,80 ± 0,10 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,53±0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 280,3±7,0 cm3/mol | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 9 | (1) ACD | |
| H-acceptorer | 11 | (1) ACD | |
| H-donorer | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 2,085±0,689 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 429,43 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 141 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tilgængelige spektre
1H-NMR
13C NMR
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