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)
| Schlësselphysikalesch Eegeschaften | Wäert | Zoustand |
| Molekulargewiicht | 528,55 | - |
| Schmelzpunkt (Experimentell) | 129,5-130 °C | - |
| Kachpunkt (virausgesot) | 688,2±65,0 °C | Dréck: 760 Torr |
| Dicht (virausgesot) | 1,35±0,1 g/cm3 | Temperatur: 20 °C; Drock: 760 Torr |
| pKa (Virausbezunnen) | 12,51±0,40 | Säurege Temperatur: 25 °C |
Kanonesch Laachen 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-on (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)
| Verfügbar Immobilien |
| 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
| Spektren verfügbar |
| 1H NMR |
| 13C-NMR |
| IR |
| Mass |
Virausgesot Eegeschaften
| Verfügbar Immobilien |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Strukturbezunnen |
| 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 der 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 | 6060 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 4.42 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,424±0,618 | Temperatur: 25 °C | (1) ACD |
| Masse intrinsesch Léislechkeet | 5,8 x 10⁻⁴ g/L | Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masselöslechkeet | 5,8 x 10⁻⁴ g/L | Ongepuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molar intrinsesch Léislechkeet | 1,1 x 10⁻⁶ mol/L | Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Löslechkeet | 1,1 x 10⁻⁶ mol/L | Ongepuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekulargewiicht | 528,55 | ||
| pKa | 12,51±0,40 | Säurege Temperatur: 25 °C | (1) ACD |
| pKa | -4,70±0,60 | Basis Temperatur: 25 °C | (1) ACD |
| Dampdrock | 6,91 x 10⁻⁹ Torr | Temperatur: 25 °C | (1) ACD |
(1) Berechent mat der 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; Drock: 760 Torr | (1) ACD |
| Molare Volumen | 389,8±7,0 cm3/mol | Temperatur: 20 °C; Drock: 760 Torr | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Bindungen | 9 | (1) ACD | |
| Immobilie | Wäert | Zoustand | Quell |
| H-Akzeptoren | 9 | (1) ACD | |
| H Spender | 1 | (1) ACD | |
| H Donateur/Akzeptant Zomm | 10 | (1) ACD | |
| logP | 4,424±0,618 | Temperatur: 25 °C | (1) ACD |
| Molekulargewiicht | 528,55 |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturbezunnen
| Immobilie | Wäert | Zoustand | Quell |
| Polarfläche | 99.1 A2 | (1) ACD | |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Kachpunkt | 688,2±65,0 °C | Dréck: 760 Torr | (1) ACD |
| Enthalpie vun der Verdampfung | 105,96 ± 3,0 kJ/mol | Dréck: 760 Torr | (1) ACD |
| Flammpunkt | 370,0±34,3 °C | (1) ACD |
(1) Berechent mat der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
13C-NMR
![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)
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![C17H19N3O6 Thymidin, α-oxo-α-[(phenylmethyl)amino]- (ACI)](https://cdn.globalso.com/nvchem/C17H19N3O6-Thymidine-300x300.png)
![C39H46FN4O8P Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluoro-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C39H46FN4O8P-Uridine-300x300.png)
![C40H49N4O9P Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C40H49N4O9P-Uridine-300x300.png)
![C21H21N3O6 Thymidin, α-[(1-Naphthalenylmethyl)amino]-α-oxo- (ACI)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)