C20H23N5O6 Adenosine, N-benzoyl-2′-O-(2-methoxyethyl)- (9CI, ACI)
| Toetra ara-batana fototra | sarobidy | toe-javatra |
| Lanja molekiola | 429.43 | - |
| Density (voavinavina) | 1,53±0,1 g/cm3 | Mafana: 20 °C; Press: 760 Torr |
| pKa (voavinavina) | 13.15±0.70 | Mafana asidra indrindra: 25 °C |
SMILES Canonical O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
SMILES Isomerik 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 Anarana hafa ho an'ity akora ity
N-Benzoyl-2′-O-(2-methoxyethyl)adenosine (ACI); N6-benzoyl-2′-O-(2-methoxyethyl)adenosine
Spectra misy
1H NMR
13C NMR
| Properties misy |
| niteraka |
| simika |
| hakitroky |
| Lipinski |
| Structure Related |
niteraka
| NY FANANANA | sarobidy | toe-javatra | Source |
| Bioconcentration Factor | 3.71 | pH 1; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 14.6 | pH 2; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 20.9 | pH 3; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 21.8 | pH 4; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 21.9 | pH 5; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 21.8 | pH 6; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 21.4 | pH 7; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 17.6 | pH 8; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 6.52 | pH 9; Mafana: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.08 | pH 10; Mafana: 25 °C | (1) ACD |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
simika
| NY FANANANA | sarobidy | toe-javatra | Source |
| Koc | 53.2 | pH 1; Mafana: 25 °C | (1) ACD |
| Koc | 210 | pH 2; Mafana: 25 °C | (1) ACD |
| Koc | 299 | pH 3; Mafana: 25 °C | (1) ACD |
| Koc | 312 | pH 4; Mafana: 25 °C | (1) ACD |
| Koc | 314 | pH 5; Mafana: 25 °C | (1) ACD |
| Koc | 313 | pH 6; Mafana: 25 °C | (1) ACD |
| Koc | 306 | pH 7; Mafana: 25 °C | (1) ACD |
| Koc | 253 | pH 8; Mafana: 25 °C | (1) ACD |
| NY FANANANA | sarobidy | toe-javatra | Source |
| Koc | 93.5 | pH 9; Mafana: 25 °C | (1) ACD |
| Koc | 15.5 | pH 10; Mafana: 25 °C | (1) ACD |
| logD | 1.30 | pH 1; Mafana: 25 °C | (1) ACD |
| logD | 1.90 | pH 2; Mafana: 25 °C | (1) ACD |
| logD | 2.05 | pH 3; Mafana: 25 °C | (1) ACD |
| logD | 2.07 | pH 4; Mafana: 25 °C | (1) ACD |
| logD | 2.07 | pH 5; Mafana: 25 °C | (1) ACD |
| logD | 2.07 | pH 6; Mafana: 25 °C | (1) ACD |
| logD | 2.06 | pH 7; Mafana: 25 °C | (1) ACD |
| logD | 1.98 | pH 8; Mafana: 25 °C | (1) ACD |
| logD | 1.54 | pH 9; Mafana: 25 °C | (1) ACD |
| logD | 0.76 | pH 10; Mafana: 25 °C | (1) ACD |
| logP | 2.085±0.689 | Mafana: 25 °C | (1) ACD |
| Faobe Intrinsic Solubility | 0,030 g/L | Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,17 g/L | pH 1; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,0429 g/L | pH 2; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,030 g/L | pH 3; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,029 g/L | pH 4; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,029 g/L | pH 5; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,029 g/L | pH 6; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,029 g/L | pH 7; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,036 g/L | pH 8; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,094 g/L | pH 9; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,60 g/L | pH 10; Mafana: 25 °C | (1) ACD |
| Mass Solubility | 0,029 g/L | Rano tsy voaaro pH 6.38; Mafana: 25 °C | (1) ACD |
| Molar intrinsic solubility | 7,0 x 10-5 mol/L | Mafana: 25 °C | (1) ACD |
| Molar Solubility | 3,9 x 10-4 mol/L | pH 1; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,00 x 10-4 mol/L | pH 2; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 7,0 x 10-5 mol/L | pH 3; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 6,7 x 10-5 mol/L | pH 4; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 6,7 x 10-5 mol/L | pH 5; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 6,7 x 10-5 mol/L | pH 6; Mafana: 25 °C | (1) ACD |
| NY FANANANA | sarobidy | toe-javatra | Source |
| Molar Solubility | 6,8 x 10-5 mol/L | pH 7; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 8,3 x 10-5 mol/L | pH 8; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 2,2 x 10-4 mol/L | pH 9; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 1,4 x 10-3 mol/L | pH 10; Mafana: 25 °C | (1) ACD |
| Molar Solubility | 6,7 x 10-5 mol/L | Rano tsy voaaro pH 6.38; Mafana: 25 °C | (1) ACD |
| Lanja molekiola | 429.43 | ||
| pKa | 13.15±0.70 | Mafana asidra indrindra: 25 °C | (1) ACD |
| pKa | 8.80±0.10 | Ny mari-pana fototra indrindra: 25 °C | (1) ACD |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
hakitroky
| NY FANANANA | sarobidy | toe-javatra | Source |
| hakitroky | 1,53±0,1 g/cm3 | Mafana: 20 °C; Press: 760 Torr | (1) ACD |
| Boky molar | 280.3±7.0 cm3/mol | Mafana: 20 °C; Press: 760 Torr | (1) ACD |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| NY FANANANA | sarobidy | toe-javatra | Source |
| Fatorana azo ahodina malalaka | 9 | (1) ACD | |
| H Acceptors | 11 | (1) ACD | |
| H Mpanome | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 2.085±0.689 | Mafana: 25 °C | (1) ACD |
| Lanja molekiola | 429.43 |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| NY FANANANA | sarobidy | toe-javatra | Source |
| Faritra ambonin'ny polar | 141 A2 | (1) ACD | |
(1) Kajy amin'ny alalan'ny Fampivoarana Chemistry Advanced (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra misy
1H NMR
13C NMR
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