![C44H49N5O7Si Adenosinum, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]-(9Cl, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H49N5O7Si Adenosinum, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]-(9CI, ACI) Imago Praecipua](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine.jpg)
C44H49N5O7Si Adenosinum, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]-(9Cl, ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 787.98 | - |
| Densitas (Praedicta) | 1.23±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 7.87±0.43 | Temperatura Acida Maxima: 25°C |
Subrisus Canonici
O = C(NC1 = NC = NC2 = C1N = CN2C3OC(COC(C = 4C = CC = CC4)(C5 = CC = C(OC)C = C5)C6 = CC = C(OC)C = C6)C(O)C3O[Si](C)(C)C(C)(C)C)C = 7C = CC = CC7
Subrisus Isomerici
C(OC[C@H]¹O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[C@@H]¹O)N²C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C44H49N5O7Si/c1-43(2,3)57(6,7)56-38-37(50)35(55-42(38)49-28-47-36-39(45-27-46-40(36)49)48-41(51)29-14-10-8-11-15-2 9)26-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42,50H,26H2,1-7H3,(H,
45,46,48,51)/t35-,37-,38-,42-/m1/s1
Clavis InChI
DAZIGOPASNJPCJ-GNECSJIWSA-N
Duo Alia Nomina Huius Substantiae
N-Benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]adenosinum (ACI); N6-Benzoyl-5'-O-(4,4'-dimethoxytrityl)-2'-O-(tert-butyldimethylsilyl)adenosinum
Spectra praesto sunt
1H NMR
Hetero NMR
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 1.00 × 106 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.00 × 106 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 5.41 × 105 | 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 | 2.01 × 106 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 6.87 × 106 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 9.08 × 106 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 9.38 × 106 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 9.39 × 106 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 9.19 × 106 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 7.53 × 106 | pH 7; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Koc | 2.73 × 106 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 4.48 × 105 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 1.31 × 105 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 9.62 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 10.15 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 10.27 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 10.29 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 10.29 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 10.28 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 10.19 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 9.75 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 8.97 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 8.43 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 10.291±0.708 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 1.1 × 10⁻⁶ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.8 × 10⁻⁶ g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.4 × 10⁻⁶ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.1 × 10⁻⁶ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.0 × 10⁻⁶ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.0 × 10⁻⁶ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.0 × 10⁻⁶ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻⁶ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.5 × 10⁻⁶ g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.2 × 10⁻⁵ g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 7.6 × 10⁻⁵ g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.3 × 10⁻⁶ g/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 1.4 × 10⁻⁹ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 6.1 × 10⁻⁹ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.8 × 10⁻⁹ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻⁹ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.3 × 10⁻⁹ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.3 × 10⁻⁹ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 1.3 × 10⁻⁹ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻⁹ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 4.5 × 10⁻⁹ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.8 × 10⁻⁸ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 9.6 × 10⁻⁸ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻⁹ mol/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 787.98 | ||
| pKa | 7.87±0.43 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | 1.39±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 | 1.23±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 639.5±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 | 14 | (1) ACD | |
| Acceptores H | 12 | (1) ACD | |
| Donatores H | 2 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 14 | (1) ACD | |
| logP | 10.291±0.708 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 787.98 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 139 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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