![C48H54N7O8P Adenosine, N-benzoyl-5'-O- [bis(4-metoksîfenîl)fenîlmethyl]-2' – O-methyl-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl)fosfor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5'-O- [bis(4-metoksîfenîl)fenîlmethyl]-2' – O-methyl-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl)fosfor amidite] (ACI) Wêneyê Taybetmendî](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P Adenosine, N-benzoyl-5'-O- [bis(4-metoksîfenîl)fenîlmethyl]-2' – O-methyl-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl)fosfor amidite] (ACI)
Hejmara qeydê ya CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Taybetmendiyên fizîkî yên sereke | Giranî | Rewş |
| Giraniya molekulî | 887.96 | - |
| pKa (Pêşbînî kirin) | 7,87±0,43 | Germahiya herî asîdî: 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 Îzomerî
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) 54-31-52-41-44(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
InChI Key
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 Navên din ên vê madeyê
Adenosine,N-benzoyl-5′-O- [bis(4-metoksîfenîl)fenîlmethyl]-2'-O-methyl-, 3' - [2-cyanoethyl bis(1-methylethyl)phosphoramidite] (9CI); 5′ -O-(4,4'-dimetoksytrityl)-N6-benzoyl-2'-O-methyladenosine 3' - (2-cyanoethylN,N-diîzopropîlfosforamidît)
Spectra heye
13 C NMR
Hetero NMR
Gel
Taybetmendiyên berdest
Biyolojîkî
Şîmyakî
Lipinski
Structure Related
| Mal | Giranî | Rewş | Kanî |
| Faktora Bioconcentration | 4050 | pH 1; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1,08 x 105 | pH 2; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1,00 x 106 | pH 3; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1,00 x 106 | pH 4; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1,00 x 106 | pH 5; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1,00 x 106 | pH 6; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1,00 x 106 | pH 7; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 1,00 x 106 | pH 8; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 2,10 x 105 | pH 9; Germ: 25 °C | (1) ACD |
| Faktora Bioconcentration | 60800 | pH 10; Germ: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Mal | Giranî | Rewş | Kanî |
| Koc | 1830 | pH 1; Germ: 25 °C | (1) ACD |
| Koc | 48700 | pH 2; Germ: 25 °C | (1) ACD |
| Koc | 4,91 x 105 | pH 3; Germ: 25 °C | (1) ACD |
| Koc | 1,52 x 106 | pH 4; Germ: 25 °C | (1) ACD |
| Koc | 1,90 x 106 | pH 5; Germ: 25 °C | (1) ACD |
| Koc | 1,91 x 106 | pH 6; Germ: 25 °C | (1) ACD |
| Koc | 1,57 x 106 | pH 7; Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Koc | 5,78 x 105 | pH 8; Germ: 25 °C | (1) ACD |
| Koc | 95000 | pH 9; Germ: 25 °C | (1) ACD |
| Koc | 27500 | pH 10; Germ: 25 °C | (1) ACD |
| logD | 6.01 | pH 1; Germ: 25 °C | (1) ACD |
| logD | 7.43 | pH 2; Germ: 25 °C | (1) ACD |
| logD | 8.44 | pH 3; Germ: 25 °C | (1) ACD |
| logD | 8.93 | pH 4; Germ: 25 °C | (1) ACD |
| logD | 9.02 | pH 5; Germ: 25 °C | (1) ACD |
| logD | 9.02 | pH 6; Germ: 25 °C | (1) ACD |
| logD | 8.94 | pH 7; Germ: 25 °C | (1) ACD |
| logD | 8.51 | pH 8; Germ: 25 °C | (1) ACD |
| logD | 7.72 | pH 9; Germ: 25 °C | (1) ACD |
| logD | 7.18 | pH 10; Germ: 25 °C | (1) ACD |
| logP | 9,038±0,723 | Germ: 25 °C | (1) ACD |
| Mass Intrinsic Çareseriya | 1,4 x 10-5 g/L | Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 0,014 g/L | pH 1; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,3 x 10-4 g/L | pH 2; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 5,3 x 10-5 g/L | pH 3; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 1,7 x 10-5 g/L | pH 4; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 1,3 x 10-5 g/L | pH 5; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 1,3 x 10-5 g/L | pH 6; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 1,7 x 10-5 g/L | pH 7; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 4,5 x 10-5 g/L | pH 8; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 2,8 x 10-4 g/L | pH 9; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 9,8 x 10-4 g/L | pH 10; Germ: 25 °C | (1) ACD |
| Çareseriya girseyî | 1,7 x 10-5 g/L | pH ava nebuffered 6,99; Germ: 25 °C | (1) ACD |
| Çareseriya Xweseriya Molar | 1,6 x 10-8 mol/L | Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,6 x 10-5 mol/L | pH 1; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,0 x 10-7 mol/L | pH 2; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 6,0 x 10-8 mol/L | pH 3; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,9 x 10-8 mol/L | pH 4; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,5 x 10-8 mol/L | pH 5; Germ: 25 °C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Çareseriya Molar | 1,5 x 10-8 mol/L | pH 6; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,9 x 10-8 mol/L | pH 7; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 5,1 x 10-8 mol/L | pH 8; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 3,1 x 10-7 mol/L | pH 9; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,1 x 10-6 mol/L | pH 10; Germ: 25 °C | (1) ACD |
| Çareseriya Molar | 1,9 x 10-8 mol/L | pH ava nebuffered 6,99; Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 887.96 | ||
| pKa | 7,87±0,43 | Germahiya herî asîdî: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Germahiya herî bingehîn: 25 °C | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Mal | Giranî | Rewş | Kanî |
| Bonds Bi Azadî Rotable | 19 | (1) ACD | |
| H Qebûrker | 15 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor / Qebûl Sum | 16 | (1) ACD | |
| logP | 9,038±0,723 | Germ: 25 °C | (1) ACD |
| Giraniya molekulî | 887.96 |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
| Mal | Giranî | Çavkaniya Rewşa |
| Qada Rûyê Polar | 178 A2 | (1) ACD |
(1) Bi karanîna Nermalava Pêşveçûna Kîmyaya Pêşkeftî (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs) tê hesab kirin
Spectra heye
1 H NMR
13 C NMR
| Navê dizî | Daxuyaniya xeterê | Kanî |
| H335 | Dibe ku bibe sedema acizbûna nefesê | Expert Curated |
| Navê dizî | Daxuyaniya xeterê | Kanî |
| H331 | Ger bêhin bibe jehrîn | Expert Curated |
| H319 | Bû sedema acizbûna çavê giran | Expert Curated |
| H315 | Sedema hêrsbûna çerm | Expert Curated |
| H311 | Di têkiliya bi çerm re toksîk e | Expert Curated |
| H301+H311+H331 | Ger were daqurtandin, bi çermê re an jî dema bêhingirtinê were daqurtandin, jehrîn e | Expert Curated |
| H301 | Ger were daqurtandin jehr e | Expert Curated |
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