![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-metyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-metoksyfenyl)fenylmethyl]-2′-O-methyl- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-metyl- (9CI, ACI)
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 687,74 | - |
| Dichtheid (foarsein) | 1,32 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 7,87±0,43 | Soerste temperatuer: 25 °C |
Kanonike 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
Isomere 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
YnChI
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-kaai
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Oare namme foar dizze stof
N-Benzoyl-5′-O-[bis(4-metoksyfenyl)fenylmetyl]-2′-O-metyladenosine (ACI)
Spektra beskikber
1H NMR
13C NMR
Mis
Beskikbere eigenskippen
Biologysk
Gemysk
Dichtheid
Lipinski
Struktuer relatearre
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 47800 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,63 x 105 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.16 x 105 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.23 x 105 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.23 x 105 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2.18 x 105 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1,79 x 105 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 64900 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 10600 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 3110 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 50200 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 2,26 x 105 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Koc | 2,29 x 105 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 1,88 x 105 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 68000 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 11200 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 3260 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logD | 6.67 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | 7.21 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 7.33 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 7.34 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 7.34 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 7.33 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 7.25 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 6.80 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 6.02 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 5.49 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 7.344±0.723 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 2,7 x 10-6 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,2 x 10-5 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,7 x 10-6 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 2,8 x 10-6 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 2,8 x 10-6 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 2,8 x 10-6 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 2,8 x 10-6 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,4 x 10-6 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 9,6 x 10-6 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 5,7 x 10-5 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 1,9 x 10-4 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,4 x 10-6 g/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 3,9 x 10-9 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,8 x 10-8 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 5,4 x 10-9 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,1 x 10-9 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,0 x 10-9 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,0 x 10-9 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 4,0 x 10-9 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,9 x 10-9 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 1,4 x 10-8 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 8,3 x 10-8 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 2,8 x 10-7 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 4,9 x 10-9 mol/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 687,74 | ||
| pKa | 7,87±0,43 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Meast basistemperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichtheid
| Besit | Wearde | Betingst | Boarne |
| Dichtheid | 1,32 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 518,5 ± 7,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotearbere obligaasjes | 12 | (1) ACD | |
| H-akseptors | 12 | (1) ACD | |
| H Donateurs | 2 | (1) ACD | |
| H Donor/Akseptor Som | 14 | (1) ACD | |
| logP | 7.344±0.723 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 687,74 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Poaloerflak | 139 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
Spektra beskikber
13C NMR
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