![C30H28N2O7 6H-Furo[2',3':4,5]oksasool[3,2-a]pirimidien-6-on, 2-[[bis(4-metoksiefeniel)fenielmetoksi]metiel]-2,3,3a ,9a-tetrahidro-3-hidroksi-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Furo[2',3':4,5]oksasool[3,2-a]pirimidien-6-on, 2-[[bis(4-metoksiefeniel)fenielmetoksi]metiel]-2,3,3a ,9a-tetrahidro-3-hidroksi-, (2R,3R,3aS,9aR)- (9CI, ACI) Uitstalbeeld](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2',3':4,5]oksasool[3,2-a]pirimidien-6-on, 2-[[bis(4-metoksiefeniel)fenielmetoksi]metiel]-2,3,3a ,9a-tetrahidro-3-hidroksi-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Sleutel Fisiese Eienskappe | Waarde | Toestand |
| Molekulêre gewig | 528,55 | - |
| Smeltpunt (eksperimenteel) | 129,5-130 °C | - |
| Kookpunt (voorspel) | 688,2±65,0 °C | Druk: 760 Torr |
| Digtheid (voorspel) | 1,35±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Voorspel) | 12,51±0,40 | Mees suur Temp: 25 °C |
Kanoniese GLIMLAGE O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomere GLIMLAG C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H] )(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7- 19,21-10-14-23(36-2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17,24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
InChI-sleutel
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Ander name vir hierdie stof
(2R,3R,3aS,9aR)-2-[[Bis(4-metoksifeniel)fenielmetoksi]metiel]-2,3,3a,9a-tetrahidro-3-hidroksie-6H-furo[2',3':4 ,5]oksasool[3,2-a]pirimidien-6-on (ACI); 6H-Furo[2',3':4,5]oksasool[3,2-a]pirimidien-6-on, 2-[[bis(4-metoksifeniel)fenielmetoksi]metiel]-2,3,3a,9a -
tetrahidro-3-hidroksie-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Eiendomme beskikbaar |
| Termies |
Termies
| Eiendom | Waarde | Toestand | Bron |
| Smeltpunt | 129,5-130 °C | (1) CAS | |
(1) Szlenkier, Maurycy; Nukleosiede, Nukleotiede en Nukleïensure, (2016), 35(8), 410-425, CAplus
| Spektra beskikbaar |
| 1H KMR |
| 13C KMR |
| IR |
| Mis |
Voorspelde Eienskappe
| Eiendomme beskikbaar |
| Biologiese |
| Chemiese |
| Digtheid |
| Lipinski |
| Struktuurverwant |
| Termies |
Biologiese
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 1360 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1360 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1360 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1360 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1360 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1360 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1360 | pH 7; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 1360 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1360 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1350 | pH 10; Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Chemiese
| Eiendom | Waarde | Toestand | Bron |
| Koc | 6080 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 6080 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 6070 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 6060 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 4,42 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4,424±0,618 | Temp: 25 °C | (1) ACD |
| Massa Intrinsieke Oplosbaarheid | 5,8 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,8 x 10-4 g/L | Ongebufferde water pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre Intrinsieke Oplosbaarheid | 1,1 x 10-6 mol/L | Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,1 x 10-6 mol/L | Ongebufferde water pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 528,55 | ||
| pKa | 12,51±0,40 | Mees suur Temp: 25 °C | (1) ACD |
| pKa | -4,70±0,60 | Mees Basiese Temp: 25 °C | (1) ACD |
| Dampdruk | 6,91 x 10-20 Torr | Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,35±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 389,8±7,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare verbande | 9 | (1) ACD | |
| Eiendom | Waarde | Toestand | Bron |
| H Aanvaarders | 9 | (1) ACD | |
| H Skenkers | 1 | (1) ACD | |
| H Skenker/Aanvaarder Som | 10 | (1) ACD | |
| logP | 4,424±0,618 | Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 528,55 |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Polêre Oppervlakte | 99.1 A2 | (1) ACD | |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Termies
| Eiendom | Waarde | Toestand | Bron |
| Kookpunt | 688,2±65,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpie van verdamping | 105,96±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 370,0±34,3 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikbaar
1H KMR
13C KMR
![C36H39N5O8 Guanosien, 5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'-O-metiel-N-(2-metiel-1-oksopropyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine-300x300.jpg)
![C33H35N3O8 Sitidien, N-asetiel-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'-O-metiel- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine-300x300.jpg)
![C44H53FN7O8 Guanosien, 5'-O- [bis(4-metoksifeniel)fenielmetiel]-2'-deoksie-2' – fluoro-N-(2-metiel-1-oksopropyl)-, 3' – [2-sianoetiel N, N-bis(1-metieletiel)fosforamidiet] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H41N5O8 Adenosien, N-bensoyl-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'- O-(2-metoksiediel)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine-300x300.jpg)
![C34H39N3O8 Sitidien, 5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'-O-(2-metoksietiel)-5-metiel- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C48H54N7O8P Adenosien, N-bensoyl-5'-O- [bis(4-metoksifeniel)fenielmetiel]-2' – O-metiel-, 3' – [2-sianoetiel N,N-bis(1-metieletiel)fosforamidiet] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)