![C47H51FN7O7P Adenozin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – dezoksi-2′ -fluoro-, 3′ – [2-syanoetil N,N-bis(1-metiletil)fosfò amidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C47H51FN7O7P Adenozin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – dezoksi-2′ -fluoro-, 3′ – [2-syanoetil N,N-bis(1-metiletil)fosfò amidit] (ACI)
Nimewo Rejis CAS la
136834-22-5
| Pwopriyete fizik kle yo | Valè | Kondisyon |
| Pwa molekilè | 875.92 | - |
| pKa (Predi) | 7.87±0.43 | Tanperati ki pi asid: 25 °C |
SOURI Kanonik
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
SOURI izomerik
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(51-45)(51-45-45) )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-,63?/m1/s1
Kle InChI
VCCMVPDSLHFCBB-MSIRFHFKSA-N
1 Lòt Non pou Sibstans sa a
Adenosin,N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ -dezoksi-2′ -fluoro-, 3′ - [2-syanoetil bis(1-metiletil)fosfò amidit] (9CI)
Pwopriyete ki disponib
Byolojik
Chimik
Lipinski
Estrikti ki gen rapò
| Pwopriyete | Valè | Kondisyon | Sous |
| Faktè byokonsantrasyon | 6590 | pH 1; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.76 x 105 | pH 2; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.00 x 106 | pH 3; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.00 x 106 | pH 4; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.00 x 106 | pH 5; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.00 x 106 | pH 6; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.00 x 106 | pH 7; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 1.00 x 106 | pH 8; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 3.43 x 105 | pH 9; Tanperati: 25 °C | (1) ACD |
| Faktè byokonsantrasyon | 99100 | pH 10; Tanperati: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Sous Kondisyon Valè Pwopriyete a |
| Koc 2590 pH 1; Tanperati: 25 °C (1) ACD |
| Koc 69100 pH 2; Tanperati: 25 °C (1) ACD |
| Koc 6.96 x 105 pH 3; Tanperati: 25 °C (1) ACD |
| Koc 2.16 x 106 pH 4; Tanperati: 25 °C (1) ACD |
| Koc 2.70 x 106 pH 5; Tanperati: 25 °C (1) ACD |
| Koc 2.71 x 106 pH 6; Tanperati: 25 °C (1) ACD |
| Koc 2.23 x 106 pH 7; Tanperati: 25 °C (1) ACD |
| Koc 8.20 x 105 pH 8; Tanperati: 25 °C (1) ACD |
| Koc 1.35 x 105 pH 9; Tanperati: 25 °C (1) ACD |
| Koc 39000 pH 10; Tanperati: 25 °C (1) ACD |
| logD 6.29 pH 1; Tanperati: 25 °C (1) ACD |
| logD 7.71 pH 2; Tanperati: 25 °C (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| logD | 8.71 | pH 3; Tanperati: 25 °C | (1) ACD |
| logD | 9.20 | pH 4; Tanperati: 25 °C | (1) ACD |
| logD | 9.30 | pH 5; Tanperati: 25 °C | (1) ACD |
| logD | 9.30 | pH 6; Tanperati: 25 °C | (1) ACD |
| logD | 9.22 | pH 7; Tanperati: 25 °C | (1) ACD |
| logD | 8.79 | pH 8; Tanperati: 25 °C | (1) ACD |
| logD | 8.00 | pH 9; Tanperati: 25 °C | (1) ACD |
| logD | 7.46 | pH 10; Tanperati: 25 °C | (1) ACD |
| logP | 9.317±0.714 | Tanperati: 25 °C | (1) ACD |
| Soliblite intrinsèque nan mas | 3.4 x 10-6 g/L | Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 3.6 x 10-3 g/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.3 x 10-4 g/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.3 x 10-5 g/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 4.3 x 10-6 g/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 3.4 x 10-6 g/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 3.4 x 10-6 g/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 4.1 x 10-6 g/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 1.1 x 10-5 g/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 6.9 x 10-5 g/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 2.5 x 10-4 g/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Soliblite Mas | 4.1 x 10-6 g/L | Dlo san tampon pH 7.00; Tanperati: 25 °C | (1) ACD |
| Soliblite intrinsèque molè | 3.9 x 10-9 mol/L | Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 4.1 x 10-6 mol/L | pH 1; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 1.5 x 10-7 mol/L | pH 2; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 1.5 x 10-8 mol/L | pH 3; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 4.9 x 10-9 mol/L | pH 4; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 3.9 x 10-9 mol/L | pH 5; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 3.9 x 10-9 mol/L | pH 6; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 4.7 x 10-9 mol/L | pH 7; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 1.3 x 10-8 mol/L | pH 8; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 7.9 x 10-8 mol/L | pH 9; Tanperati: 25 °C | (1) ACD |
| Soliblite Molè | 2.8 x 10-7 mol/L | pH 10; Tanperati: 25 °C | (1) ACD |
| Pwopriyete | Valè | Kondisyon | Sous |
| Soliblite Molè | 4.7 x 10-9 mol/L | Dlo san tampon pH 7.00; Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 875.92 | ||
| pKa | 7.87±0.43 | Tanperati ki pi asid: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Tanperati debaz ki pi wo a: 25 °C | (1) ACD |
(1) Kalkile avèk lojisyèl Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Pwopriyete | Valè | Kondisyon | Sous |
| Obligasyon ki ka vire lib | 18 | (1) ACD | |
| Akseptè H | 14 | (1) ACD | |
| Donatè H | 1 | (1) ACD | |
| Sòm Donè/Akseptè H | 15 | (1) ACD | |
| logP | 9.317±0.714 | Tanperati: 25 °C | (1) ACD |
| Pwa molekilè | 875.92 |
(1) Kalkile avèk lojisyèl Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Pwopriyete | Valè | Sous Kondisyon |
| Sifas polè | 169 A2 | (1) ACD |
(1) Kalkile avèk lojisyèl Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
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