![C47H51FN7O7P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – deoxy-2'-fluor-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) fosforamidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C47H51FN7O7P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – deoxy-2'-fluor-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) fosforamidit] (ACI) Udvalgt billede](https://www.csnvchem.com/uploads/C47H51FN7O7P-Adenosine.png)
C47H51FN7O7P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – deoxy-2'-fluor-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) fosforamidit] (ACI)
CAS registreringsnummer
136834-22-5
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 875,92 | - |
| pKa (forudsagt) | 7,87±0,43 | Mest sure temperatur: 25 °C |
Kanoniske SMIL
N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C= NC=6C (= NC= NC65)NC(=O)C=7C=CC=CC7) N(C(C)C)C(C)C
Isomere SMIL
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](F)[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/C47H51FN7O7P/c1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30- 52-41-43(50-29-51-44(41)54)53-45(56) )33-14-9-7-10-15-33)28-59-47(34-16-11-8-12-17-34,35-18-22-37(57) -5)23-19-35)36-20-24-38(58-6)25-21-36/h7-12,14-25,29-32,39-40,4 2,46H,13,27-28H2,1-6H3,(H,50,51,53,56)/t39-,40-,42-,46-,63a/m1/s1
InChI nøgle
VCCMVPDSLHFCBB-MSIRFHFKSA-N
1 Andet navn for dette stof
Adenosin,N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-, 3'- [2-cyanoethylbis(1-methylethyl)phosphoramidit] (9CI)
Egenskaber til rådighed
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 6590 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,76 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 | 3,43 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 99100 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendomsværdi Tilstand Kilde |
| Koc 2590 pH 1; Temperatur: 25 °C (1) ACD |
| Koc 69100 pH 2; Temperatur: 25 °C (1) ACD |
| Koc 6,96 x 105 pH 3; Temperatur: 25 °C (1) ACD |
| Koc 2,16 x 106 pH 4; Temperatur: 25 °C (1) ACD |
| Koc 2,70 x 106 pH 5; Temperatur: 25 °C (1) ACD |
| Koc 2,71 x 106 pH 6; Temperatur: 25 °C (1) ACD |
| Koc 2,23 x 106 pH 7; Temperatur: 25 °C (1) ACD |
| Koc 8,20 x 105 pH 8; Temperatur: 25 °C (1) ACD |
| Koc 1,35 x 105 pH 9; Temperatur: 25 °C (1) ACD |
| Koc 39000 pH 10; Temperatur: 25 °C (1) ACD |
| logD 6,29 pH 1; Temperatur: 25 °C (1) ACD |
| logD 7,71 pH 2; Temperatur: 25 °C (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 8,71 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 9.20 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 9.30 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 9.30 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 9,22 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 8,79 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 8.00 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 7,46 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 9,317±0,714 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 3,4 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-3 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-4 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-5 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,3 x 10-6 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,4 x 10-6 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,4 x 10-6 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,1 x 10-6 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 x 10-5 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 6,9 x 10-5 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,5 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,1 x 10-6 g/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 3,9 x 10-9 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,1 x 10-6 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,5 x 10-7 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,5 x 10-8 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,9 x 10-9 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,9 x 10-9 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,9 x 10-9 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,7 x 10-9 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,3 x 10-8 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,9 x 10-8 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,8 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 4,7 x 10-9 mol/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 875,92 | ||
| 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 | 18 | (1) ACD | |
| H Acceptorer | 14 | (1) ACD | |
| H Donorer | 1 | (1) ACD | |
| H Donor/Acceptorsum | 15 | (1) ACD | |
| logP | 9,317±0,714 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 875,92 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand Kilde |
| Polar overfladeareal | 169 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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