![C48H54N7O8P Adénosin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-métil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adénosin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-métil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI) Gambar Pilihan](https://www.csnvchem.com/uploads/C48H54N7O8P.png)
C48H54N7O8P Adénosin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-métil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
Nomer pendaptaran CAS
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 887.96 | - |
| pKa (diprediksi) | 7,87±0,43 | Suhu Paling Asam: 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
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=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 Ngaran séjén pikeun Zat ieu
Adénosin,N-benzoil-5′-O- [bis(4-metoxyphenyl)phenylmethyl]-2′-O-métil-, 3′ - [2-sianoétil bis(1-métilétil)fosforamidit] (9CI); 5'-O-(4,4′-dimethoxytrityl)-N6-benzoyl-2′-O-métiladénosin 3′- (2-sianoétilN,N- diisopropilfosforamidit)
Spéktra sadia
13 C NMR
Hétéro NMR
Massa
Pasipatan sadia
Biologis
Kimia
Lipinski
Struktur Patali
| Harta | Nilai | kaayaan | 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) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | 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 |
| Harta | Nilai | kaayaan | 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 |
| Kalarutan Intrinsik Massa | 1,4 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,014 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,3 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,3 x 10-5 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-5 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-5 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-5 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-5 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,5 x 10-5 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,8 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 9,8 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-5 g/L | Cai Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,6 x 10-8 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,6 x 10-5 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,0 x 10-7 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,0 x 10-8 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,9 x 10-8 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,5 x 10-8 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 1,5 x 10-8 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,9 x 10-8 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,1 x 10-8 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,1 x 10-7 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,9 x 10-8 mol / L | Cai Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 887.96 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 19 | (1) ACD | |
| H Akséptor | 15 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 16 | (1) ACD | |
| logP | 9.038±0.723 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 887.96 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 178 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1 H NMR
13 C NMR
| Kodeu | Pernyataan Hazard | Sumber |
| H335 | Bisa ngabalukarkeun iritasi engapan | Ahli Curated |
| Kodeu | Pernyataan Hazard | Sumber |
| H331 | Racun upami diseuseup | Ahli Curated |
| H319 | Ngabalukarkeun iritasi panon serius | Ahli Curated |
| H315 | Nyababkeun iritasi kulit | Ahli Curated |
| H311 | Toksik dina kontak sareng kulit | Ahli Curated |
| H301+H311+H331 | Toksik lamun ditelek, dina kontak jeung kulit atawa kaseuseup | Ahli Curated |
| H301 | Beracun lamun ditelek | Ahli Curated |
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