![C41H41N5O8 Adenosinum, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)- (9Cl, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adenosinum, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-(9CI, ACI) Imago Praecipua](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adenosinum, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)- (9Cl, ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 731.79 | - |
| Punctum Liquefactionis (Experimentale) | 119-121°C | - |
| Densitas (Praedicta) | 1.31±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 7.87±0.43 | Temperatura Acida Maxima: 25°C |
SMILES 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)C3OCCOC)C=7C=CC=CC7
Subrisus Isomerici
C(OC[C@H]¹O[C@H]([C@H](OCCOC)[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/C41H41N5O8/c1-49-22-23-52-36-35(47)33(54-40(36)46-26-44-34-37(42-25-43-38(34)46)45-39(48)27-10-6-4-7-11-27)24-53- 41(28-12-8-5-9-13-28,29-14-18-31(50-2)19-15-29)30-16-20-32(51-3)21-17-30/h4-21,25-26,33,35-36,40,47H,22-24H2,1-3H3; (H, 42, 43, 45, 48)/t33-, 35-, 36-, 40-/m¹/s¹
Clavis InChI
KEVMXGNDTKPSMC-MUMPVVMASA-N
Sedecim Alia Nomina Huius Substantiae
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)adenosinum (ACI); 17: PN: US20030211606 PAGINA: 19 sequentia vindicata; 18: PN: US20040005569 PAGINA: 22 sequentia vindicata; 20: PN: US20040006030 PAGINA: 23 sequentia vindicata; 20: PN: US20040014047 PAGINA: 21 sequentia vindicata; 20: PN: US20040014049 PAGINA: 21 sequentia vindicata; 21: PN: US20040005570 PAGINA
E: 20 sequentia vindicata; 21: PN: US20040014048 PAGINA: 21 sequentia vindicata; 21: PN: US20040014050 PAGINA: 20 sequentia vindicata; 22: PN: US20040005565 PAGINA: 17-22 sequentia vindicata; 22: PN: US20040014051 PAGINA: 23 sequentia vindicata; 23: PN: US20040 014699 PAGINA: 20 sequentia vindicata; 24: PN: US20040006029 PAGINA: 23 sequentia vindicata; 24: PN: WO03106645 PAGINA: 73 sequentia vindicata; 5′-Dimethoxytrityl-2′-O-(2-Methoxyethyl)-N6-benzoyl adenosinum; 95: PN: US20040005707 PAGE: 20 sequentia vindicata
| Proprietates praesto |
| Thermalis |
Thermalis
| Possessio | Valor | Conditio | Fons |
| Punctum Liquefactionis | 119-121°C | (1) CAS | |
(1) Penjarla, Srishylam; Nucleosida, Nucleotida et Acida Nucleica, (2018), 37(4), 232-247, CAplus.
Spectra praesto sunt
1H NMR
13C NMR
| Proprietates praesto |
| Biologicus |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 31700 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.08 × 105 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.43 × 105 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.48 × 105 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.48 × 105 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.45 × 105 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.19 × 105 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 43000 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 7050 | pH 9; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 2060 | 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 | 37400 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 1.28 × 105 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 1.69 × 105 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 1.74 × 105 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 1.74 × 105 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 1.71 × 105 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 1.40 × 105 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 50700 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 8320 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 2430 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 6.44 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 6.97 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 7.09 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 7.11 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 7.11 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 7.10 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 7.01 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 6.57 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 5.78 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 5.25 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 7.109±0.766 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 5.6 × 10⁻⁶ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.6 × 10⁻⁵ g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 7.3 × 10⁻⁶ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.8 × 10⁻⁶ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.6 × 10⁻⁶ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.6 × 10⁻⁶ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.7 × 10⁻⁶ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 7.0 × 10⁻⁶ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Massae | 1.9 × 10⁻⁵ g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.2 × 10⁻⁴ g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 4.0 × 10⁻⁴ g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 7.0 × 10⁻⁶ g/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 7.6 × 10⁻⁹ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 3.6 × 10⁻⁸ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.0 × 10⁻⁸ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.9 × 10⁻⁹ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.7 × 10⁻⁹ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.7 × 10⁻⁹ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.8 × 10⁻⁹ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 9.6 × 10⁻⁹ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.6 × 10⁻⁸ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻⁷ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 5.5 × 10⁻⁷ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 9.5 × 10⁻⁹ mol/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 731.79 | ||
| 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 | 1.31±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 556.9±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 | 15 | (1) ACD | |
| Acceptores H | 13 | (1) ACD | |
| Donatores H | 2 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 15 | (1) ACD | |
| Possessio | Valor | Conditio | Fons |
| logP | 7.109±0.766 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 731.79 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 148 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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