C20H23N5O6 Adenosinum, N-benzoyl-2'-O-(2-methoxyethyl)- (9Cl, ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 429.43 | - |
| Densitas (Praedicta) | 1.53±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 13.15±0.70 | Temperatura Acida Maxima: 25°C |
SMILES Canonici O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
SMILES Isomerica 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
Clavis InChI
RUFJMCSVNNGZFB-KHTYJDQRSA-N
Duo Alia Nomina Huius Substantiae
N-Benzoyl-2'-O-(2-methoxyethyl)adenosinum (ACI); N₆-Benzoyl-2'-O-(2-methoxyethyl)adenosinum
Spectra praesto sunt
1H NMR
13C NMR
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 3.71 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 14.6 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 20.9 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 21.8 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 21.9 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 21.8 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 21.4 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 17.6 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 6.52 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.08 | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chemica
| Possessio | Valor | Conditio | Fons |
| Koc | 53.2 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 210 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 299 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | CCCXII | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 314 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | CCCXIII | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 306 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 253 | pH 8; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Koc | 93.5 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 15.5 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 1.30 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 1.90 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 2.05 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 2.07 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 2.07 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 2.07 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 2.06 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 1.98 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 1.54 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 0.76 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 2.085±0.689 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 0.030 g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.17 g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.0429 g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.030 g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.029 g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.029 g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.029 g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.029 g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.036 g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.094 g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.60 g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 0.029 g/L | Aqua non tamponata pH 6.38; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 7.0 × 10⁻⁵ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.9 × 10⁻⁴ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.00 × 10⁻⁴ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.0 × 10⁻⁵ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.7 × 10⁻⁵ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.7 × 10⁻⁵ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.7 × 10⁻⁵ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 6.8 × 10⁻⁵ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 8.3 × 10⁻⁵ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.2 × 10⁻⁴ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻³ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.7 × 10⁻⁵ mol/L | Aqua non tamponata pH 6.38; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 429.43 | ||
| pKa | 13.15±0.70 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | 8.80±0.10 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Densitas
| Possessio | Valor | Conditio | Fons |
| Densitas | 1.53±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 280.3±7.0 cm³/mol | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Possessio | Valor | Conditio | Fons |
| Obligationes libere rotabiles | 9 | (1) ACD | |
| Acceptores H | 11 | (1) ACD | |
| Donatores H | 3 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 14 | (1) ACD | |
| logP | 2.085±0.689 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 429.43 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 141 A2 | (1) ACD | |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
13C NMR
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