![C39H37N5O7 Adenosinum, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9Cl, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosinum, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI) Imago Praecipua](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosinum, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9Cl, ACI)
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 687.74 | - |
| Densitas (Praedicta) | 1.32±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)C3OC)C=7C=CC=CC7
Subrisus Isomerici
C(OC[C@H]¹O[C@H]([C@H](OC)([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/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9-13-26,28-16-20-30(48-2)21-17-28)50-22-31-33(45)34(49-3)38(51- 31)44-24-42-32-35(40-23-41-36(32)44)43-37(46)25-10-6-4-7-11-25/h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40,41,43,46)/t31-,33-,
34-,38-/m¹/s¹
Clavis InChI
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Aliud Nomen pro hac Substantia
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyladenosinum (ACI)
Spectra praesto sunt
1H NMR
13C NMR
Missa
Proprietates praesto
Biologicus
Chemica
Densitas
Lipinski
Structurae Relata
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 47800 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.63 × 105 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.16 × 105 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.23 × 105 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.23 × 105 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 2.18 × 105 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 1.79 × 105 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 64900 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 10600 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 3110 | 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 | 50200 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 1.71 × 105 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 2.26 × 105 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 2.34 × 105 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 2.34 × 105 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 2.29 × 105 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 1.88 × 105 | pH 7; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Koc | 68000 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 11200 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 3260 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 6.67 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 7.21 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 7.33 | pH 3; Temperatura: 25°C | (1) ACD |
| logD | 7.34 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 7.34 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 7.33 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 7.25 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 6.80 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 6.02 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 5.49 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 7.344±0.723 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 2.7 × 10⁻⁶ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.2 × 10⁻⁵ g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.7 × 10⁻⁶ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.8 × 10⁻⁶ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.8 × 10⁻⁶ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.8 × 10⁻⁶ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.8 × 10⁻⁶ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.4 × 10⁻⁶ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 9.6 × 10⁻⁶ g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.7 × 10⁻⁵ g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.9 × 10⁻⁴ g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 3.4 × 10⁻⁶ g/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 3.9 × 10⁻⁹ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.8 × 10⁻⁸ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 5.4 × 10⁻⁹ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 4.1 × 10⁻⁹ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 4.0 × 10⁻⁹ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 4.0 × 10⁻⁹ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Solubilitas Molaris | 4.0 × 10⁻⁹ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 4.9 × 10⁻⁹ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.4 × 10⁻⁸ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 8.3 × 10⁻⁸ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 2.8 × 10⁻⁷ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 4.9 × 10⁻⁹ mol/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 687.74 | ||
| 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 | 1.32±0.1 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 518.5±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 | 12 | (1) ACD | |
| Acceptores H | 12 | (1) ACD | |
| Donatores H | 2 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 14 | (1) ACD | |
| logP | 7.344±0.723 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 687.74 |
(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
Spectra praesto sunt
13C NMR
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