![C39H37N5O7 Adenosine, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 687,74 | - |
| Dicht (virausgesot) | 1,32 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 7,87±0,43 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES 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
Isomeric SMILES
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
InChI Schlëssel
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Aneren Numm fir dës Substanz
N-Benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyladenosin (ACI)
Spektrum verfügbar
1H NMR
13C NMR
Mass
Eegeschafte verfügbar
Biologesch
Chemesch
Dicht
Lipinski
Struktur Zesummenhang
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 47800 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,63 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2,16 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2,23 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2,23 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2,18 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1,79 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 64 900 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 10 600 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 3110 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 50 200 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 2,26 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 2,29 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 1,88 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 68000 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 11200 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 3260 | pH 10; Temperatur: 25 °C | (1) ACD |
| log D | 6,67 | pH 1; Temperatur: 25 °C | (1) ACD |
| log D | 7.21 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | 7.33 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | 7.34 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | 7.34 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | 7.33 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | 7.25 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | 6,80 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | 6.02 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | 5.49 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 7,344±0,723 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 2,7 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,2 x 10-5 g/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,7 x 10-6 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 2,8 x 10-6 g/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 2,8 x 10-6 g/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 2,8 x 10-6 g/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 2,8 x 10-6 g/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,4 x 10-6 g/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,6 x 10-6 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,7 x 10-5 g/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,9 x 10-4 g/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,4 x 10-6 g/l | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 3,9 x 10-9 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,8 x 10-8 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 5,4 x 10-9 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,1 x 10-9 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,0 x 10-9 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,0 x 10-9 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molar Solubilitéit | 4,0 x 10-9 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,9 x 10-9 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-8 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 8,3 x 10-8 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,8 x 10-7 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,9 x 10-9 mol/l | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 687,74 | ||
| pKa | 7,87±0,43 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | 1,39 ± 0,10 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,32 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 518,5 ± 7,0 cm3/mol | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 12 | (1) ACD | |
| H Akzepter | 12 | (1) ACD | |
| H Donateuren | 2 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 14 | (1) ACD | |
| logP | 7,344±0,723 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 687,74 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 139 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
Spektrum verfügbar
13C NMR
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