C41H51N5O8Si Guanosine, 5'-O-[bis(4-metoksîfenîl)fenîlmethyl]-2'-O-[(1,1-dimetîlethyl)dimethylsilyl]-N-(2-methyl-1-oksopropil)- (9CI, ACI )
Taybetmendiyên fizîkî yên sereke | Giranî | Rewş |
Giraniya molekulî | 769.96 | - |
Density (Pêşbîn kirin) | 1,25±0,1 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr |
pKa (Pêşbînî kirin) | 9,16±0,20 | Germahiya herî asîdî: 25 °C |
PÊŞÎNÊN kanonîkî O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6= CC=C(OC)C=C6)C(O)C3O[Si](C)(C)C(C)(C)C
SMILES Îzomerî
C(OC[C@H]1O[C@H]([C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1O)N2C3= C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C=C4)(C5=CC=C(OC) C=C5)C6=CC=CC=C6
InChI
InChI=1S/C41H51N5O8Si/c1-25(2)36(48)44-39-43-35-32(37(49)45-39)42-24-46(35)38-34(54-55( 8,9)40(3,4)5)33(47)31(53-38)23-52-41(2 6-13-11-10-12-14-26,27-15-19-29 (50-6)20-16-27)28-17-21-30(51-7)22-18-28/h10-22,24-25,31,33-34,38,47H,23H2,1 -9H3,(H2,43,44,45,
48,49)/t31-,33-,34-,38-/m1/s1
InChI Key
JMCNKJFOIJGYRG-CJEGOSRCSA-N
1 Navê din ji bo vê madeyê
5'-O-[Bis(4-metoksîfenîl)fenîlmethyl]-2'-O-[(1,1-dimetîlethyl)dimethylsilyl]-N-(2-methyl-1-oxopropil)guanosine (ACI)
Spectra heye
1H NMR
13C NMR
Gel
Taybetmendiyên berdest |
Biyolojîkî |
Şîmyakî |
Density |
Lipinski |
Structure Related |
Biyolojîkî
Mal | Giranî | Rewş | Kanî |
Faktora Bioconcentration | 1,38 x 105 | pH 1; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 3,53 x 105 | pH 2; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 4,18 x 105 | pH 3; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 4,26 x 105 | pH 4; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 4,26 x 105 | pH 5; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 4,26 x 105 | pH 6; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 4,21 x 105 | pH 7; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 3,77 x 105 | pH 8; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 1,86 x 105 | pH 9; Germ: 25 °C | (1) ACD |
Faktora Bioconcentration | 33800 | pH 10; Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Şîmyakî
Mal | Giranî | Rewş | Kanî |
Koc | 1,21 x 105 | pH 1; Germ: 25 °C | (1) ACD |
Koc | 3,08 x 105 | pH 2; Germ: 25 °C | (1) ACD |
Koc | 3,65 x 105 | pH 3; Germ: 25 °C | (1) ACD |
Koc | 3,72 x 105 | pH 4; Germ: 25 °C | (1) ACD |
Koc | 3,73 x 105 | pH 5; Germ: 25 °C | (1) ACD |
Koc | 3,72 x 105 | pH 6; Germ: 25 °C | (1) ACD |
Koc | 3,68 x 105 | pH 7; Germ: 25 °C | (1) ACD |
Mal | Giranî | Rewş | Kanî |
Koc | 3,30 x 105 | pH 8; Germ: 25 °C | (1) ACD |
Koc | 1,62 x 105 | pH 9; Germ: 25 °C | (1) ACD |
Koc | 29600 | pH 10; Germ: 25 °C | (1) ACD |
logD | 7.22 | pH 1; Germ: 25 °C | (1) ACD |
logD | 7.63 | pH 2; Germ: 25 °C | (1) ACD |
logD | 7.70 | pH 3; Germ: 25 °C | (1) ACD |
logD | 7.71 | pH 4; Germ: 25 °C | (1) ACD |
logD | 7.71 | pH 5; Germ: 25 °C | (1) ACD |
logD | 7.71 | pH 6; Germ: 25 °C | (1) ACD |
logD | 7.70 | pH 7; Germ: 25 °C | (1) ACD |
logD | 7.66 | pH 8; Germ: 25 °C | (1) ACD |
logD | 7.35 | pH 9; Germ: 25 °C | (1) ACD |
logD | 6.61 | pH 10; Germ: 25 °C | (1) ACD |
logP | 7,710±0,709 | Germ: 25 °C | (1) ACD |
Mass Intrinsic Çareseriya | 2,7 x 10-5 g/L | Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 8,5 x 10-5 g/L | pH 1; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,3 x 10-5 g/L | pH 2; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 2,8 x 10-5 g/L | pH 3; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 2,7 x 10-5 g/L | pH 4; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 2,7 x 10-5 g/L | pH 5; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 2,7 x 10-5 g/L | pH 6; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 2,8 x 10-5 g/L | pH 7; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,1 x 10-5 g/L | pH 8; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 6,2 x 10-5 g/L | pH 9; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 3,5 x 10-4 g/L | pH 10; Germ: 25 °C | (1) ACD |
Çareseriya girseyî | 2,8 x 10-5 g/L | pH ava nebuffered 7,00; Germ: 25 °C | (1) ACD |
Çareseriya Xweseriya Molar | 3,5 x 10-8 mol/L | Germ: 25 °C | (1) ACD |
Çareseriya Molar | 1,1 x 10-7 mol/L | pH 1; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 4,3 x 10-8 mol/L | pH 2; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 3,6 x 10-8 mol/L | pH 3; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 3,5 x 10-8 mol/L | pH 4; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 3,5 x 10-8 mol/L | pH 5; Germ: 25 °C | (1) ACD |
Mal | Giranî | Rewş | Kanî |
Çareseriya Molar | 3,5 x 10-8 mol/L | pH 6; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 3,6 x 10-8 mol/L | pH 7; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 4,0 x 10-8 mol/L | pH 8; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 8,1 x 10-8 mol/L | pH 9; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 4,5 x 10-7 mol/L | pH 10; Germ: 25 °C | (1) ACD |
Çareseriya Molar | 3,6 x 10-8 mol/L | pH ava nebuffered 7,00; Germ: 25 °C | (1) ACD |
Giraniya molekulî | 769.96 | ||
pKa | 9,16±0,20 | Germahiya herî asîdî: 25 °C | (1) ACD |
pKa | 1,73±0,10 | Germahiya herî bingehîn: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Density
Mal | Giranî | Rewş | Kanî |
Density | 1,25±0,1 g/cm3 | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
Volume Molar | 615,5±7,0 cm3/mol | Germ: 20 °C; Çapemenî: 760 Torr | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Lipinski
Mal | Giranî | Rewş | Kanî |
Bonds Bi Azadî Rotable | 14 | (1) ACD | |
H Qebûrker | 13 | (1) ACD | |
H Donors | 3 | (1) ACD | |
H Donor / Qebûl Sum | 16 | (1) ACD | |
logP | 7,710±0,709 | Germ: 25 °C | (1) ACD |
Giraniya molekulî | 769.96 |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Structure Related
Mal | Giranî | Rewş | Kanî |
Qada Rûyê Polar | 155 A2 | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Spectra heye
1H NMR
13C NMR