![C48H54N7O8P Adenosine, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ - O-methyl-, 3 ′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ - O-methyl-, 3 ′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI) Ìomhaigh sònraichte](https://www.csnvchem.com/uploads/C48H54N7O8P.png)
C48H54N7O8P Adenosine, N-benzoyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ - O-methyl-, 3 ′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI)
Àireamh Clàraidh CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Prìomh fheartan corporra | Luach | Staid |
| Cuideam Molecular | 887.96 | - |
| pKa (Air a ro-innse) | 7.87±0.43 | Teòthachd as searbhach: 25 °C |
SMILES Canonical
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)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](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) 54-31-52-41-44(50-30-51-45(41)54)53-46(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/h8 -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
Iuchrach InChI
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 Ainmean Eile air son an Fhois so
Adenosine,N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis (1-methylethyl) phosphoramidite] (9CI); 5′ -O-(4,4 ′ -dimethoxytrityl) -N6-benzoyl-2′ -O-methyladenosine 3 ′ - (2-cyanoethylN,N- diisopropylphosphoramidite)
Spectra ri fhaighinn
13 C NMR
Hetero NMR
Aifreann
Togalaichean rim faighinn
Bith-eòlasach
Ceimigeach
Lipinski
Structar Co-cheangailte
| Seilbh | Luach | Staid | Stòr |
| Factar bith-chruinneachaidh | 4050 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 1.08 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 | 2.10 x 105 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Factar bith-chruinneachaidh | 60800 | 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)
| Seilbh | Luach | Staid | Stòr |
| Còc | 1830 | pH 1; Teòthachd: 25 °C | (1) ACD |
| Còc | 48700 | pH 2; Teòthachd: 25 °C | (1) ACD |
| Còc | 4.91 x 105 | pH 3; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.52 x 106 | pH 4; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.90 x 106 | pH 5; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.91 x 106 | pH 6; Teòthachd: 25 °C | (1) ACD |
| Còc | 1.57 x 106 | pH 7; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Còc | 5.78 x 105 | pH 8; Teòthachd: 25 °C | (1) ACD |
| Còc | 95000 | pH 9; Teòthachd: 25 °C | (1) ACD |
| Còc | 27500 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logD | 6.01 | pH 1; Teòthachd: 25 °C | (1) ACD |
| logD | 7.43 | pH 2; Teòthachd: 25 °C | (1) ACD |
| logD | 8.44 | pH 3; Teòthachd: 25 °C | (1) ACD |
| logD | 8.93 | pH 4; Teòthachd: 25 °C | (1) ACD |
| logD | 9.02 | pH 5; Teòthachd: 25 °C | (1) ACD |
| logD | 9.02 | pH 6; Teòthachd: 25 °C | (1) ACD |
| logD | 8.94 | pH 7; Teòthachd: 25 °C | (1) ACD |
| logD | 8.51 | pH 8; Teòthachd: 25 °C | (1) ACD |
| logD | 7.72 | pH 9; Teòthachd: 25 °C | (1) ACD |
| logD | 7.18 | pH 10; Teòthachd: 25 °C | (1) ACD |
| logP | 9.038±0.723 | Teòthachd: 25 °C | (1) ACD |
| Mòr-fhuasgladh gnèitheach | 1.4 x 10-5 g/L | Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 0.014 g/L | pH 1; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.3 x 10-4 g/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 5.3 x 10-5 g/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.7 x 10-5 g/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.3 x 10-5 g/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.3 x 10-5 g/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.7 x 10-5 g/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 4.5 x 10-5 g/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 2.8 x 10-4 g/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 9.8 x 10-4 g/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Fuasgladh mòr | 1.7 x 10-5 g/L | Uisge gun bhacadh pH 6.99; Teòthachd: 25 °C | (1) ACD |
| Molar Solubility Intrinsic | 1.6 x 10-8 mol/L | Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.6 x 10-5 mol / l | pH 1; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.0 x 10-7 mol/L | pH 2; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 6.0 x 10-8 mol/L | pH 3; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.9 x 10-8 mol/L | pH 4; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.5 x 10-8 mol/L | pH 5; Teòthachd: 25 °C | (1) ACD |
| Seilbh | Luach | Staid | Stòr |
| Solubility Molar | 1.5 x 10-8 mol/L | pH 6; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.9 x 10-8 mol/L | pH 7; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 5.1 x 10-8 mol/L | pH 8; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 3.1 x 10-7 mol/L | pH 9; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 10; Teòthachd: 25 °C | (1) ACD |
| Solubility Molar | 1.9 x 10-8 mol/L | Uisge gun bhacadh pH 6.99; Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 887.96 | ||
| 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 | 19 | (1) ACD | |
| H Luchd-gabhail | 15 | (1) ACD | |
| H Luchd-tabhartais | 1 | (1) ACD | |
| H Suim Tabhartais/Glacadair | 16 | (1) ACD | |
| logP | 9.038±0.723 | Teòthachd: 25 °C | (1) ACD |
| Cuideam Molecular | 887.96 |
(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 | 178 A2 | (1) ACD |
(1) Air obrachadh a-mach a’ cleachdadh Bathar-bog Leasachadh Ceimigeachd Adhartach (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra ri fhaighinn
1 H NMR
13 C NMR
| Còd | Aithris Cunnart | Stòr |
| H335 | Dh’ fhaodadh irioslachd analach adhbhrachadh | Eòlaiche air a ghlèidheadh |
| Còd | Aithris Cunnart | Stòr |
| H331 | Toxic ma thèid a thoirt a-steach | Eòlaiche air a ghlèidheadh |
| H319 | Ag adhbhrachadh irioslachd mòr nan sùilean | Eòlaiche air a ghlèidheadh |
| H315 | Ag adhbhrachadh irritachadh craiceann | Eòlaiche air a ghlèidheadh |
| H311 | Toxic ann an conaltradh ris a 'chraiceann | Eòlaiche air a ghlèidheadh |
| H301+H311+H331 | Toxic ma thèid a shlugadh, ann an conaltradh ris a 'chraiceann no le anail a-steach | Eòlaiche air a ghlèidheadh |
| H301 | Toxic ma thèid a shlugadh | Eòlaiche air a ghlèidheadh |
![C45H56N7O9P Guanosine, 5 ′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl- N-(2-methyl-1-oxopropyl) -, 3′ - [2-cyanoethyl N,N-bis (1-methylethyl) phosphoramidite] (ACI)](https://www.csnvchem.com/uploads/C45H56N7O9P-300x300.png)
![C40H49N4O9P Uridine, 5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -O-methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramidite] (ACI)](https://www.csnvchem.com/uploads/C40H49N4O9P-Uridine-300x300.png)
![C39H46FN4O8P Uridine, 5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -deoxy-2′ - fluoro-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramidite] (ACI )](https://www.csnvchem.com/uploads/C39H46FN4O8P-Uridine-300x300.png)
![C41H49FN5O8P Cytidine, N-acetyl-5 ′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2 ′ - deoxy-2 ′ -fluoro-, 3 ′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI)](https://www.csnvchem.com/uploads/C41H49FN5O8P-Cytidine-300x300.png)
![C44H53FN7O8 Guanosine, 5 ′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ -deoxy-2′ - fluoro-N- (2-methyl-1-oxopropyl) -, 3 ′ - [2-cyanoethyl N, N-bis (1-methyl ethyl) phosphoramidite] (ACI)](https://www.csnvchem.com/uploads/C44H53FN7O8-300x300.png)
![C47H60N7O10P Guanosine, 5 ′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2 ′ -O- (2- methoxyethyl) -N- (2-methyl-1-oxopropyl) -, 3 ′ - [2-cyanoethyl N ,N-bis (1-methylethyl)phosphoramidite] (ACI)](https://www.csnvchem.com/uploads/C47H60N7O10P-Guanosine-300x300.png)