![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetraidro-3-idrossi-7-metil-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7- metil-, (2R,3R,3aS,9aR)- (9CI, ACI) Dehru Dehru Stampi](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetraidro-3-idrossi-7-metil-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Proprjetajiet Fiżiċi Ewlenin | Valur | Kundizzjoni |
| Piż Molekulari | 542.58 | - |
| Punt tat-Togħlija (Imbassar) | 692.9±65.0 °C | Press: 760 Torr |
| Densità (Imbassar) | 1.33±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Imbassar) | 12.51±0.60 | L-aktar Temp Aċidiku: 25 °C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Tbissim iżomeriċi C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20- 7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
InChI Key
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Isem Ieħor għal din is-Sustanza
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′, 3′:4,5]oxazolo [3,2-a]pyrimidin-6-one (ACI)
Spettri disponibbli
1H NMR
13C NMR
Quddiesa
| Proprjetajiet disponibbli |
| Bijoloġiċi |
| Kimika |
| Densità |
| Lipinski |
| Struttura Relatati |
| Termali |
Bijoloġiċi
| Proprjetà | Valur | Kundizzjoni | Sors |
| Fattur tal-Bijokonċentrazzjoni | 2800 | pH 1; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 2800 | pH 2; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 2800 | pH 3; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 2800 | pH 4; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 2800 | pH 5; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 2800 | pH 6; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 2800 | pH 7; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 2800 | pH 8; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 2800 | pH 9; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 2790 | pH 10; Temp: 25 °C | (1) ACD |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimika
| Proprjetà | Valur | Kundizzjoni | Sors |
| Koc | 10200 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Temp: 25 °C | (1) ACD |
| Proprjetà | Valur | Kundizzjoni | Sors |
| Koc | 10200 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Temp: 25 °C | (1) ACD |
| Solubilità Intrinsika tal-Massa | 3.6 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.6 x 10-4 g/L | Ilma mhux buffered pH 7.00; Temp: 25 °C | (1) ACD |
| Solubilità Intrinsika Molari | 6.6 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.6 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.6 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.6 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Proprjetà | Valur | Kundizzjoni | Sors |
| Solubilità Molari | 6.6 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.6 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.6 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.6 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.6 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.6 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.7 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.6 x 10-7 mol/L | Ilma mhux buffered pH 7.00; Temp: 25 °C | (1) ACD |
| Piż Molekulari | 542.58 | ||
| pKa | 12.51±0.60 | L-aktar Temp Aċidiku: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | L-aktar Temperatura Bażika: 25 °C | (1) ACD |
| Pressjoni tal-Fwar | 3.73 x 10-20 Torr | Temp: 25 °C | (1) ACD |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Densità
| Proprjetà | Valur | Kundizzjoni | Sors |
| Densità | 1.33±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Volum Molari | 404.9±7.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Proprjetà | Valur | Kundizzjoni | Sors |
| Bonds li Jduru liberament | 9 | (1) ACD | |
| H Aċċettaturi | 9 | (1) ACD | |
| H Donaturi | 1 | (1) ACD | |
| H Somma tad-Donatur/Aċċettatur | 10 | (1) ACD | |
| logP | 4.839±0.618 | Temp: 25 °C | (1) ACD |
| Piż Molekulari | 542.58 |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struttura Relatati
| Proprjetà | Valur | Kundizzjoni | Sors |
| Żona tal-wiċċ Polari | 99.1 A2 | (1) ACD | |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Termali
| Proprjetà | Valur | Kundizzjoni | Sors |
| Punt tat-Togħlija | 692.9±65.0 °C | Press: 760 Torr | (1) ACD |
| Entalpija ta' Vaporizzazzjoni | 106.61±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 372.8±34.3 °C | (1) ACD |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spettri disponibbli
1H NMR
13C NMR
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![C41H49FN5O8P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) fosfor amidite] (ACI)](https://cdn.globalso.com/nvchem/C41H49FN5O8P-Cytidine-300x300.png)