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C33H35N3O8 Cytidine, N-aċetil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- (9CI, ACI)
| Proprjetajiet Fiżiċi Ewlenin | Valur | Kundizzjoni |
| Piż Molekulari | 601.65 | - |
| Densità (Imbassar) | 1.28±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Imbassar) | 10.19±0.20 | L-aktar Temp Aċidiku: 25 °C |
Canonical SMILES O=C1N=C(C=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O )C2OC)NC(=O)C
Tbissim iżomeriċi C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C(=O)N=C(NC(C)=O)C =C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H35N3O8/c1-21(37)34-28-18-19-36(32(39)35-28)31-30( 42-4)29(38)27(44-31)20-43-33(22-8-6-5-7-9-22,23-10-14-25(40-2) 15-11-23)24-12-16-26(41-3)17-13-24/h5-19,27,29-31,38H,20H2,1-4H3,(H,34,35,37 ,39)/t27-,29-,30-,31-/m1/s1
InChI Key
FNUHOJILDNELQ-PMFUCWTESA-N
1 Isem Ieħor għal din is-Sustanza
N-Aċetil-5′-O-[bis(4-metossifenil)fenilmetil]-2′-O-metilċitidina (ACI)
| Proprjetajiet disponibbli |
| Bijoloġiċi |
| Kimika |
| Densità |
| Lipinski |
| Struttura Relatati |
Bijoloġiċi
| Proprjetà | Valur | Kundizzjoni | Sors |
| Fattur tal-Bijokonċentrazzjoni | 8.87 | pH 1; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 27.8 | pH 2; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 171 | pH 3; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 515 | pH 4; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 650 | pH 5; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 668 | pH 6; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 668 | pH 7; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 657 | pH 8; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 560 | pH 9; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 229 | 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 | 48.6 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 152 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 935 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 2820 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 3560 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 3660 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 3660 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 3600 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 3070 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1250 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 2.14 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 2.64 | pH 2; Temp: 25 °C | (1) ACD |
| Proprjetà | Valur | Kundizzjoni | Sors |
| logD | 3.43 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 3.91 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.01 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.02 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.02 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.01 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 3.94 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.55 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.021±0.768 | Temp: 25 °C | (1) ACD |
| Solubilità Intrinsika tal-Massa | 1.3 x 10-3 g/L | Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.10 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.032 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 5.2 x 10-3 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 1.7 x 10-3 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 1.4 x 10-3 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 1.3 x 10-3 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 1.3 x 10-3 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 1.3 x 10-3 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 1.6 x 10-3 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 3.9 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 1.3 x 10-3 g/L | Ilma mhux buffered pH 6.99; Temp: 25 °C | (1) ACD |
| Solubilità Intrinsika Molari | 2.2 x 10-6 mol/L | Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 5.3 x 10-5 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 8.6 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 2.9 x 10-6 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 2.3 x 10-6 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 2.2 x 10-6 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 2.2 x 10-6 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 2.2 x 10-6 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 2.6 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 6.4 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Proprjetà | Valur | Kundizzjoni | Sors |
| Solubilità Molari | 2.2 x 10-6 mol/L | Ilma mhux buffered pH 6.99; Temp: 25 °C | (1) ACD |
| Piż Molekulari | 601.65 | ||
| pKa | 10.19±0.20 | L-aktar Temp Aċidiku: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | L-aktar Temperatura Bażika: 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 | 1.28±0.1 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Volum Molari | 466.5±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 | 11 | (1) ACD | |
| H Aċċettaturi | 11 | (1) ACD | |
| H Donaturi | 2 | (1) ACD | |
| H Somma tad-Donatur/Aċċettatur | 13 | (1) ACD | |
| logP | 4.021±0.768 | Temp: 25 °C | (1) ACD |
| Piż Molekulari | 601.65 |
(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 | 128 A2 | (1) ACD | |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
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1H NMR
13C NMR
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