![C41H51N5O8Si Guanosin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H51N5O8Si Guanosin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)- (9CI, ACI) Fremhævet billede](https://cdn.globalso.com/nvchem/C41H51N5O8Si-Guanosine.jpg)
C41H51N5O8Si Guanosin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-[(1,1-dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 769,96 | - |
| Densitet (forudsagt) | 1,25 ± 0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 9,16±0,20 | Mest sure temperatur: 25 °C |
Kanoniske SMILES 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)C
Isomere SMILES
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-nøgle
JMCNKJFOIJGYRG-CJEGOSRCSA-N
1 Andet navn for dette stof
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]-N-(2-methyl-1-oxopropyl)guanosin (ACI)
Tilgængelige spektre
1H-NMR
13C NMR
Masse
| Tilgængelige ejendomme |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1,38 x 105 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3,53 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 4,18 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 4,26 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 4,26 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 4,26 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 4,21 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3,77 x 105 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,86 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 33800 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 1,21 x 105 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 3,08 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 3,65 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 3,72 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 3,73 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 3,72 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 3,68 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 3,30 x 105 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 1,62 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 29600 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 7.22 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 7,63 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 7,70 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 7,71 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 7,71 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 7,71 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 7,70 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 7,66 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 7,35 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 6,61 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 7,710±0,709 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 2,7 x 10-5 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 8,5 x 10-5 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,3 x 10-5 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-5 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,7 x 10-5 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,7 x 10-5 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,7 x 10-5 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-5 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,1 x 10-5 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 6,2 x 10-5 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,5 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-5 g/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 3,5 x 10-8 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-7 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,3 x 10-8 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,6 x 10-8 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,5 x 10-8 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,5 x 10-8 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 3,5 x 10-8 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,6 x 10-8 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,0 x 10-8 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 8,1 x 10-8 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,5 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,6 x 10-8 mol/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 769,96 | ||
| pKa | 9,16±0,20 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 1,73 ± 0,10 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,25 ± 0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 615,5±7,0 cm3/mol | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 14 | (1) ACD | |
| H-acceptorer | 13 | (1) ACD | |
| H-donorer | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 7,710±0,709 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 769,96 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 155 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tilgængelige spektre
1H-NMR
13C NMR
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