![C30H28N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-Hydroxy-, (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]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-Hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-Hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 528,55 | - |
| Schmelzpunkt (Experimentell) | 129,5-130 °C | - |
| Kachpunkt (virausgesot) | 688,2±65,0 °C | Press: 760 Torr |
| Dicht (virausgesot) | 1,35 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 12,51 ± 0,40 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeresch SMILES 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 Schlëssel
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Aner Nimm fir dës Substanz
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2',3':4 ,5]oxazolo[3,2-a]pyrimidin-6-one (ACI); 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a -
tetrahydro-3-Hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Eegeschafte verfügbar |
| Thermesch |
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Schmelzpunkt | 129,5-130 °C | (1) CAS | |
(1) Szlenkier, Maurycy; Nukleosiden, Nukleotiden & Nukleinsäuren, (2016), 35(8), 410-425, CAplus
| Spektrum verfügbar |
| 1H NMR |
| 13C NMR |
| IR |
| Mass |
Virausgesot Properties
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
| Thermesch |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 1360 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1360 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1360 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1360 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1360 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1360 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1360 | pH 7; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 1360 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1360 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1350 | 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 | 6080 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 6070 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 6 060 | pH 10; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 1; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | 4.42 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,424±0,618 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 5,8 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,8 x 10-4 g/L | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 1,1 x 10-6 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,1 x 10-6 mol/l | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 528,55 | ||
| pKa | 12,51 ± 0,40 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | -4,70±0,60 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
| Damp Drock | 6,91 x 10-20 Torr | Temperatur: 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 | 1,35 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 389,8 ± 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 | 9 | (1) ACD | |
| Immobilie | Wäert | Zoustand | Quell |
| H Akzepter | 9 | (1) ACD | |
| H Donateuren | 1 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 10 | (1) ACD | |
| logP | 4,424±0,618 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 528,55 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 99,1 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Kachpunkt | 688,2±65,0 °C | Press: 760 Torr | (1) ACD |
| Enthalpie vun der Verdampfung | 105,96±3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 370,0±34,3 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
![C36H39N5O8 Guanosin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine-300x300.jpg)
![C33H35N3O8 Cytidin, N-acetyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine-300x300.jpg)
![C44H53FN7O8 Guanosin, 5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluoro-N-(2-methyl-1-oxopropyl)-, 3'- [2-cyanoethyl N, N-bis(1-Methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H41N5O8 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine-300x300.jpg)
![C34H39N3O8 Cytidin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methoxyethyl)-5-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C48H54N7O8P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'- O-methyl-, 3'- [2-cyanoethyl-N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)