![C30H28N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyfenyl)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-methoxyfenyl)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-methoxyfenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Key Physical Properties | Wearde | Betingst |
| Molekulêr gewicht | 528.55 | - |
| Smeltpunt (eksperiminteel) | 129,5-130 °C | - |
| Kookpunt (foarsein) | 688,2±65,0 °C | Druk: 760 Torr |
| Tichtheid (foarsein) | 1,35±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (foarsein) | 12,51±0,40 | Meast soere Temp: 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
Isomere 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 Key
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Oare nammen foar dizze stof
(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)
| Eigenskippen beskikber |
| Thermal |
Thermal
| Besit | Wearde | Betingst | Boarne |
| Smeltpunt | 129,5-130 °C | (1) CAS | |
(1) Szlenkier, Maurycy; Nucleosiden, Nucleotides & Nucleic Acids, (2016), 35(8), 410-425, CAplus
| Spectra beskikber |
| 1H NMR |
| 13C NMR |
| IR |
| Mis |
Foarsein Eigenskippen
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
| Thermal |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1360 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1360 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1360 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1360 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1360 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1360 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1360 | pH 7; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1360 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1360 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1350 | pH 10; Temp: 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 | 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 |
| Mass Intrinsic Solubility | 5,8 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 5,8 x 10-4 g/L | Unbuffered wetter pH 7,00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,1 x 10-6 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,1 x 10-6 mol/L | Unbuffered wetter pH 7,00; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 528.55 | ||
| pKa | 12,51±0,40 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | -4,70±0,60 | Meast Basic Temp: 25 °C | (1) ACD |
| Dampdruk | 6,91 x 10-20 Torr | Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,35±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molar Volume | 389,8±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 draaibare obligaasjes | 9 | (1) ACD | |
| Besit | Wearde | Betingst | Boarne |
| H Aksepteurs | 9 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor / Akseptor Sum | 10 | (1) ACD | |
| logP | 4.424±0.618 | Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 528.55 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 99.1 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Besit | Wearde | Betingst | Boarne |
| Kookpunt | 688,2±65,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpy fan ferdamping | 105,96±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flash Point | 370,0±34,3 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
![C36H39N5O8 Guanosine, 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 Cytidine, N-acetyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine-300x300.jpg)
![C44H53FN7O8 Guanosine, 5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluoro-N-(2-methyl-1-oxopropyl)-, 3'- [2-cyanoethyl N, N-bis(1-methylethyl)fosforamidite] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H41N5O8 Adenosine, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'- O-(2-methoxyethyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine-300x300.jpg)
![C34H39N3O8 Cytidine, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-(2-methox yethyl)-5-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5' -O- [bis(4-methoxyphenyl)phenylmethyl]-2' - O-methyl-, 3' - [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidite] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)