![C47H51FN7O7P Adenosine, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ - deoxy-2 ′ -fluoro-, 3 ′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C47H51FN7O7P Adenosine, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ - deoxy-2 ′ -fluoro-, 3 ′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI) Ìomhaigh sònraichte](https://www.csnvchem.com/uploads/C47H51FN7O7P-Adenosine.png)
C47H51FN7O7P Adenosine, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ - deoxy-2 ′ -fluoro-, 3 ′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI)
Àireamh Clàraidh CAS
136834-22-5
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 875.92 | - |
| pKa (Air a ro-innse) | 7.87±0.43 | Teòthachd as searbhach: 25 °C |
SMILES Canonical
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
SMILES Isomeric
C(OC[C@@H]1[C@H](OP(N(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-,63?/m1/s1
Iuchrach InChI
VCCMVPDSLHFCBB-MSIRFHFKSA-N
1 Ainm eile do'n t-Suim so
Adenosine,N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl] -2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis (1-methylethyl) phosphor amidite] (9CI)
Togalaichean rim faighinn
Bith-eòlasach
Ceimigeach
Lipinski
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 6590 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.76 x 105 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.00 x 106 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 3.43 x 105 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 99100 | pH 10; Teòthachd: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Stòr Suidheachadh Luach Seilbh |
| Koc 2590 pH 1; Teòthachd: 25 °C (1) ACD |
| Koc 69100 pH 2; Teòthachd: 25 °C (1) ACD |
| Meud 6.96 x 105 pH 3; Teòthachd: 25 °C (1) ACD |
| Koc 2.16 x 106 pH 4; Teòthachd: 25 °C (1) ACD |
| Meud 2.70 x 106 pH 5; Teòthachd: 25 °C (1) ACD |
| Koc 2.71 x 106 pH 6; Teòthachd: 25 °C (1) ACD |
| Koc 2.23 x 106 pH 7; Teòthachd: 25 °C (1) ACD |
| Koc 8.20 x 105 pH 8; Teòthachd: 25 °C (1) ACD |
| Koc 1.35 x 105 pH 9; Teòthachd: 25 °C (1) ACD |
| Koc 39000 pH 10; Teòthachd: 25 °C (1) ACD |
| logD 6.29 pH 1; Teòthachd: 25 °C (1) ACD |
| logD 7.71 pH 2; Teòthachd: 25 °C (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| logD | 8.71 | pH 3; Teòthachd: 25 °C | (1) ACD |
| logD | 9.20 | pH 4; Teòthachd: 25 °C | (1) ACD |
| logD | 9.30 | pH 5; Teòthachd: 25 °C | (1) ACD |
| logD | 9.30 | pH 6; Teòthachd: 25 °C | (1) ACD |
| logD | 9.22 | pH 7; Teòthachd: 25 °C | (1) ACD |
| logD | 8.79 | pH 8; Teòthachd: 25 °C | (1) ACD |
| logD | 8.00 | pH 9; Teòthachd: 25 °C | (1) ACD |
| logD | 7.46 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logP | 9.317±0.714 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 3.4 x 10-6 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.6 x 10-3 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.3 x 10-4 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.3 x 10-5 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.3 x 10-6 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.4 x 10-6 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 3.4 x 10-6 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.1 x 10-6 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.1 x 10-5 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 6.9 x 10-5 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 2.5 x 10-4 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.1 x 10-6 g/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 3.9 x 10-9 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 4.1 x 10-6 mol/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.5 x 10-7 mol / l | pH 2; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.5 x 10-8 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 4.9 x 10-9 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.9 x 10-9 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.9 x 10-9 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 4.7 x 10-9 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.3 x 10-8 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 7.9 x 10-8 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 2.8 x 10-7 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Solubility Molar | 4.7 x 10-9 mol/L | Uisge gun bhuain pH 7.00; Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 875.92 | ||
| pKa | 7.87±0.43 | Teòthachd as searbhach: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Teòthachd as bunaitiche: 25 °C | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Seilbh | Luach | Staid | Stòr |
| Bannan Rotatable an-asgaidh | 18 | (1) ACD | |
| H Luchd-gabhail | 14 | (1) ACD | |
| H Luchd-tabhartais | 1 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 15 | (1) ACD | |
| logP | 9.317±0.714 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 875.92 |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Seilbh | Luach | Stòr suidheachadh |
| Raon uachdar polar | 169 A2 | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
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