118 Re36H44N2O8Si Uridine, 5'-O-[bis (4-methoxyphenyl) phenylmethyl] -2'-O-[(1,1- dimethylethyl) dimethylsilyl]- (9CI, ACI)
Key Properties Properties | Iye | Ipo |
Òṣuwọn Molikula | 660.83 | - |
iwuwo (Asọtẹlẹ) | 1,24 ± 0,1 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr |
pKa (Asọtẹlẹ) | 9.39 ± 0.10 | Pupọ Epo otutu: 25 °C |
SILES Canonical O=C1C=CN(C(=O)N1)C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C= C5)C (O)C2O[Si] (C) (C)C (C) (C) C
ISOMERIC SMILES
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1O)N2C( =O)NC(=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChi
InChI=1S/C36H44N2O8Si/c1-35(2,3)47(6,7)46-32-31(40)29(45-33(32)38-22-21-30(39)37-34( 38)41)23-44-36(24-11-9-8-10-12-24,25-13- 17-27(42-4)18-14-25)26-15-19-28( 43-5)20-16-26/h8-22,29,31-33,40H,23H2,1-7H3,(H,37,39,41)/t29-,31-,32-,33-/ m1/s1
InChi Key
KVHQIELPHWJPSY-WXQJYUTRSA-N
2 Awọn orukọ miiran fun nkan yii
5′-O-[Bis (4-methoxyphenyl) phenylmethyl] -2′-O-[(1,1-dimethylethyl) dimethylsilyl] uridine (ACI); 2'-O-tert-Butyldimethylsilyl-5'-O- (4,4'- dimethoxytril) uridine
Spectra wa
1H NMR
13C NMR
Hetero NMR
Ibi
Awọn ohun-ini ti o wa |
Ti ibi |
Kemikali |
iwuwo |
Lipinski |
Ilana Jẹmọ |
Ti ibi
Ohun ini | Iye | Ipo | Orisun |
Bioconcentration ifosiwewe | 2.21 x 105 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
Bioconcentration ifosiwewe | 2.21 x 105 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
Bioconcentration ifosiwewe | 2.21 x 105 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
Bioconcentration ifosiwewe | 2.21 x 105 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
Bioconcentration ifosiwewe | 2.21 x 105 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
Bioconcentration ifosiwewe | 2.21 x 105 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
Bioconcentration ifosiwewe | 2.20 x 105 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
Bioconcentration ifosiwewe | 2.12 x 105 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
Bioconcentration ifosiwewe | 1,54 x 105 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
Bioconcentration ifosiwewe | 42500 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikali
Ohun ini | Iye | Ipo | Orisun |
Koc | 2.33 x 105 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
Koc | 2.33 x 105 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
Koc | 2.33 x 105 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
Koc | 2.33 x 105 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
Koc | 2.33 x 105 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
Koc | 2.33 x 105 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
Ohun ini | Iye | Ipo | Orisun |
Koc | 2.32 x 105 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
Koc | 2.23 x 105 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
Koc | 1,62 x 105 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
Koc | 44800 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
logD | 7.33 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
logD | 7.33 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
logD | 7.33 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
logD | 7.33 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
logD | 7.33 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
logD | 7.33 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
logD | 7.33 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
logD | 7.32 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
logD | 7.18 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
logD | 6.62 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
logP | 7.334 ± 0.643 | Iwọn otutu: 25 °C | (1) ACD |
Ibi Isolubu Agbekale | 3.5 x 10-5 g/L | Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 3.5 x 10-5 g/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 3.5 x 10-5 g/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 3.5 x 10-5 g/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 3.5 x 10-5 g/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 3.5 x 10-5 g/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 3.5 x 10-5 g/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 3.5 x 10-5 g/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 3.6 x 10-5 g/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 5.0 x 10-5 g/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 1,9 x 10-4 g/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
Ibi Solubility | 3.5 x 10-5 g/L | Omi ti a ko fi silẹ pH 7.00; Iwọn otutu: 25 °C | (1) ACD |
Solubility Inu inu Molar | 5.3 x 10-8 mol/L | Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 5.3 x 10-8 mol/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 5.3 x 10-8 mol/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 5.3 x 10-8 mol/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 5.3 x 10-8 mol/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
Ohun ini | Iye | Ipo | Orisun |
Solubility Molar | 5.3 x 10-8 mol/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 5.3 x 10-8 mol/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 5.3 x 10-8 mol/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 5.5 x 10-8 mol/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 7.6 x 10-8 mol/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 2,8 x 10-7 mol/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
Solubility Molar | 5.3 x 10-8 mol/L | Omi ti a ko fi silẹ pH 7.00; Iwọn otutu: 25 °C | (1) ACD |
Òṣuwọn Molikula | 660.83 | ||
pKa | 9.39 ± 0.10 | Pupọ Epo otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
iwuwo
Ohun ini | Iye | Ipo | Orisun |
iwuwo | 1,24 ± 0,1 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
Iwọn didun Molar | 528,8 ± 5,0 cm3 / mol | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
Ohun ini | Iye | Ipo | Orisun |
Larọwọto Rotatable Bonds | 13 | (1) ACD | |
H Awọn olugba | 10 | (1) ACD | |
H Awọn oluranlọwọ | 2 | (1) ACD | |
H Oluranlọwọ / Olugba Apapọ | 12 | (1) ACD | |
logP | 7.334 ± 0.643 | Iwọn otutu: 25 °C | (1) ACD |
Òṣuwọn Molikula | 660.83 |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Ilana Jẹmọ
Ohun ini | Iye | Ipo | Orisun |
Pola dada Area | 116 A2 | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra wa
1H NMR
13C NMR