![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) Aworan Afihan](https://cdn.globalso.com/nvchem/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)
Nọmba iforukọsilẹ CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Key Properties Properties | Iye | Ipo |
| Òṣuwọn Molikula | 887.96 | - |
| pKa (Asọtẹlẹ) | 7,87 ± 0,43 | Pupọ Epo otutu: 25 °C |
Ẹ̀RẸ̀ KẸ̀LẸ̀
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
ISOMERIC SMILES
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) 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(50-34) 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 Awọn orukọ miiran fun nkan yii
Adenosine,Nbenzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl]-2′-O-methyl-, 3 '- [2-cyanoethyl bis (1-methylethyl) phosphoramite] (9CI); 5'-O-(4,4'-dimetoxytrityl)-N6-benzoyl-2′-O-methyladenosine 3′- (2-cyanoethylN,N-diisopropylphosphoramite)
Spectra wa
13 C NMR
Hetero NMR
Ibi
Awọn ohun-ini ti o wa
Ti ibi
Kemikali
Lipinski
Ilana Jẹmọ
| Ohun ini | Iye | Ipo | Orisun |
| Bioconcentration ifosiwewe | 4050 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1.08 x 105 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1,00 x 106 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1,00 x 106 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1,00 x 106 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1,00 x 106 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1,00 x 106 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 1,00 x 106 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 2.10 x 105 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 60800 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini | Iye | Ipo | Orisun |
| Koc | Ọdun 1830 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 48700 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 4,91 x 105 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 1,52 x 106 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 1.90 x 106 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 1.91 x 106 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 1,57 x 106 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Koc | 5,78 x 105 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 95000 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 27500 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logD | 6.01 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| logD | 7.43 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| logD | 8.44 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| logD | 8.93 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| logD | 9.02 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| logD | 9.02 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| logD | 8.94 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| logD | 8.51 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| logD | 7.72 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| logD | 7.18 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logP | 9.038 ± 0.723 | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Isoju Agbekale | 1,4 x 10-5 g/L | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.014 g/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.3 x 10-4 g/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 5.3 x 10-5 g/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 1,7 x 10-5 g/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 1,3 x 10-5 g/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 1,3 x 10-5 g/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 1,7 x 10-5 g/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 4,5 x 10-5 g/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 2,8 x 10-4 g/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 9,8 x 10-4 g/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 1,7 x 10-5 g/L | Omi ti ko ni ipamọ pH 6.99; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Inu inu Molar | 1,6 x 10-8 mol/L | Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,6 x 10-5 mol/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.0 x 10-7 mol/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 6.0 x 10-8 mol/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,9 x 10-8 mol/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,5 x 10-8 mol/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Solubility Molar | 1,5 x 10-8 mol/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,9 x 10-8 mol/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 5.1 x 10-8 mol/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 3.1 x 10-7 mol/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1.1 x 10-6 mol/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 1,9 x 10-8 mol/L | Omi ti ko ni ipamọ pH 6.99; Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 887.96 | ||
| pKa | 7,87 ± 0,43 | Pupọ Epo otutu: 25 °C | (1) ACD |
| pKa | 3,45 ± 0,70 | Pupọ Ipilẹ otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini | Iye | Ipo | Orisun |
| Larọwọto Rotatable Bonds | 19 | (1) ACD | |
| H Awọn olugba | 15 | (1) ACD | |
| H Awọn oluranlọwọ | 1 | (1) ACD | |
| H Oluranlọwọ / Olugba Apapọ | 16 | (1) ACD | |
| logP | 9.038 ± 0.723 | Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 887.96 |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ohun ini | Iye | Orisun ipo |
| Pola dada Area | 178 A2 | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra wa
1 H NMR
13 C NMR
| Koodu | Gbólóhùn ewu | Orisun |
| H335 | Le fa ibinu ti atẹgun | Amoye Curated |
| Koodu | Gbólóhùn ewu | Orisun |
| H331 | Majele ti o ba ti ifasimu | Amoye Curated |
| H319 | O fa ibinu oju pataki | Amoye Curated |
| H315 | O fa ibinu awọ ara | Amoye Curated |
| H311 | Majele ninu olubasọrọ pẹlu awọ ara | Amoye Curated |
| H301+H311+H331 | Majele ti o ba gbemi, ni olubasọrọ pẹlu awọ ara tabi ti ifasimu | Amoye Curated |
| H301 | Oloro ti o ba gbe | Amoye Curated |
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