![C48H54N7O8P Adenosin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – O-metil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosin, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI) Gambar Unggulan](https://www.csnvchem.com/uploads/C48H54N7O8P.png)
C48H54N7O8P Adenosin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – O-metil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
Nomer Registry CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 887.96 | - |
| pKa (Prediksi) | 7,87±0,43 | Suhu Paling Asam: 25 °C |
SMILES kanonik
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)NC(OC)C(C7)
Isomerik 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=CC3)(C5) C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
IngChI
IngChI= 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(51-5-45(51)45 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
Kunci Inchi
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 Jeneng Liyane kanggo Zat iki
Adenosin,N-benzoyl-5′-O- [bis(4-metoksifenil)fenilmetil]-2′-O-metil-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidit] (9CI); 5'-O-(4,4′-dimethoxytrityl)-N6-benzoyl-2′-O-methyladenosine 3′- (2-cyanoethylN,N(diisopropilfosforamidit)
Spectra kasedhiya
13 C NMR
Hetero NMR
Massa
Properti kasedhiya
biologi
Kimia
Lipinski
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 4050 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,08 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2.10 x 105 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 60800 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Koc | 1830 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 48700 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 4,91 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 1,52 x 106 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 1,90 x 106 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 1,91 x 106 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1,57 x 106 | pH 7; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Koc | 5,78 x 105 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 95000 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 27500 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 6.01 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 7.43 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 8.44 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 8.93 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 9.02 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 9.02 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 8.94 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 8.51 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 7.72 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 7.18 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 9.038±0.723 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 1,4 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,014 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,3 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,3 x 10-5 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,7 x 10-5 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-5 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-5 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,7 x 10-5 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,5 x 10-5 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,8 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 9,8 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,7 x 10-5 g/L | Banyu Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 1,6 x 10-8 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,6 x 10-5 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,0 x 10-7 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,0 x 10-8 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,9 x 10-8 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,5 x 10-8 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 1,5 x 10-8 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,9 x 10-8 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,1 x 10-8 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,1 x 10-7 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,1 x 10-6 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,9 x 10-8 mol/L | Banyu Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 887.96 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 19 | (1) ACD | |
| H. Akseptor | 15 | (1) ACD | |
| H. Donor | 1 | (1) ACD | |
| H Jumlah Donor / Akseptor | 16 | (1) ACD | |
| logP | 9.038±0.723 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 887.96 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
| Properti | Nilai | Sumber Kondisi |
| Area lumahing kutub | 178 A2 | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1 H NMR
13 C NMR
| Kode | Pranyatan Bebaya | Sumber |
| H335 | Bisa nyebabake gangguan ambegan | Expert Curated |
| Kode | Pranyatan Bebaya | Sumber |
| H331 | Beracun yen dihirup | Expert Curated |
| H319 | Nimbulake iritasi mata sing serius | Expert Curated |
| H315 | Nimbulake iritasi kulit | Expert Curated |
| H311 | Beracun ing kontak karo kulit | Expert Curated |
| H301+H311+H331 | Beracun yen ditelan, kena kulit utawa dihirup | Expert Curated |
| H301 | Beracun yen ditelan | Expert Curated |
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