![C48H54N7O8P Adenosin, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosin, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI) Fremhævet billede](https://www.csnvchem.com/uploads/C48H54N7O8P.png)
C48H54N7O8P Adenosin, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)
CAS-registreringsnummer
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 887,96 | - |
| pKa (forudsagt) | 7,87±0,43 | Mest sure temperatur: 25 °C |
Kanoniske SMIL
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7)C(C)N(C)
Isomere SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI= 1S/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7)54-31-52-41-404(515-45)(51453-5) 6)34-15-10-8-11-16-34)29-60-48(35-17-12-9-13-18-35,36-19-23-38(57-5)24-20-36)37-21-25-39(58-6)26-22-37/t8-13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43-,47-,64?/m1/s1
InChI-nøgle
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 andre navne for dette stof
Adenosin,N-benzoyl-5′-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3'-[2-cyanoethyl bis(1-methylethyl)phosphoramidit] (9CI); 5'-O-(4,4′-dimethoxytrityl)-N6-benzoyl-2′-O-methyladenosin 3'-(2-cyanoethylN,N-diisopropylphosphoramidit)
Tilgængelige spektre
13C NMR
Hetero-NMR
Masse
Tilgængelige ejendomme
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 4050 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,08 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2,10 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 60800 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 1830 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 48700 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 4,91 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 1,52 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 1,90 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 1,91 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 1,57 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 5,78 x 105 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 95000 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 27500 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 6.01 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 7,43 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 8,44 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 8,93 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 9.02 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 9.02 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 8,94 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 8,51 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 7,72 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 7.18 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 9,038±0,723 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 1,4 x 10-5 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,014 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,3 x 10-4 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,3 x 10-5 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-5 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-5 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-5 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-5 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,5 x 10-5 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,8 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-5 g/L | Ubufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 1,6 x 10-8 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-5 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,0 x 10-7 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,0 x 10-8 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,9 x 10-8 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,5 x 10-8 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,5 x 10-8 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,9 x 10-8 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,1 x 10-8 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,1 x 10⁻⁶ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10⁻⁶ mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,9 x 10-8 mol/L | Ubufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 887,96 | ||
| pKa | 7,87±0,43 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 19 | (1) ACD | |
| H-acceptorer | 15 | (1) ACD | |
| H-donorer | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 9,038±0,723 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 887,96 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Kilde til tilstand |
| Polært overfladeareal | 178 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
| Kode | Fareerklæring | Kilde |
| H335 | Kan forårsage irritation af luftvejene | Ekspertkurateret |
| Kode | Fareerklæring | Kilde |
| H331 | Giftig ved indånding | Ekspertkurateret |
| H319 | Forårsager alvorlig øjenirritation | Ekspertkurateret |
| H315 | Forårsager hudirritation | Ekspertkurateret |
| H311 | Giftig ved kontakt med huden | Ekspertkurateret |
| H301+H311+H331 | Giftig ved indtagelse, kontakt med huden eller indånding | Ekspertkurateret |
| H301 | Giftig ved indtagelse | Ekspertkurateret |
![C53H66N7O8PSi CAS-nr.: 104992-55-4 Adenosin, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′–O-[(1,1-dimethylethyl)dimethylsilyl]-, 3′–[2-cyanoethyl N,N-bis(1-methylethyl)...](https://www.csnvchem.com/uploads/C53H66N7O8PSi-300x300.png)
![C44H53FN7O8 Guanosin, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′-fluor-N-(2-methyl-1-oxopropyl)-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://www.csnvchem.com/uploads/C44H53FN7O8-300x300.png)
![C47H51FN7O7P Adenosin, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-2′-fluor-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://www.csnvchem.com/uploads/C47H51FN7O7P-Adenosine-300x300.png)
![C42H52N5O9P Cytidin, N-acetyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-, 3′-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://www.csnvchem.com/uploads/C42H52N5O9P-Cytidine-300x300.png)
![C39H46FN4O8P Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://www.csnvchem.com/uploads/C39H46FN4O8P-Uridine-300x300.png)
![C40H49N4O9P Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-, 3'-[2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://www.csnvchem.com/uploads/C40H49N4O9P-Uridine-300x300.png)