![C53H66N7O8PSi NO CAS: 104992-55-4 Adénosin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O- [(1,1-dimétilétil)dimétilsilil]-, 3′ – [2-sianoetil N,N-bis(1-métilétil)fosforamidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C53H66N7O8PSi NO CAS: 104992-55-4 Adénosin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O- [(1,1-dimétilétil)dimétilsilil]-, 3′ – [2-sianoetil N,N-bis(1-métilétil)fosforamidit] (ACI) Gambar Diulas](https://cdn.globalso.com/nvchem/C53H66N7O8PSi.png)
C53H66N7O8PSi NO CAS: 104992-55-4 Adénosin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O- [(1,1-dimétilétil)dimétilsilil]-, 3′ – [2-sianoetil N,N-bis(1-métilétil)fosforamidit] (ACI)
Nomer pendaptaran CAS
104992-55-4
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 988.19 | - |
| 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)C1O[Si](C)(C)C(C)(C)C )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](O[Si](C (C)(C)C)(C)C)[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/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(65-32-18-31-54)67-46-44(33-64-53(39-21-16-13- 17-22-39,40-23-27-42(62-8)28-24-40 )41-25-29-43(63-9)30-26-41)66-51(47(46)68-70(10,11)52(5,6)7)59 -35-57-45-48(55-34-56-49(45)59)58-50(61)38-19-14-12-15-20-38/h1 2-17,19-30,34-37,44,46-47,51H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,46-,47- ,51-,69?/m1/s1
Konci InChI
FFXHNCNNHASXCT-RFMFGJHUSA-N
1 Ngaran séjén pikeun Zat ieu
Adénosin,N-benzoil-5′-O- [bis(4-metoxyphenyl)phenylmethyl]-2′-O- [(1,1-dimétilétil)dimétilsil]-, 3′- [2-sianoétil bis(1-métilétil)fosforamidit] (9CI)
Spéktra sadia
Massa
Pasipatan sadia
Biologis
Kimia
Lipinski
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 5,50 x 105 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | 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 | 1.00 x 106 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | 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 | 61500 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 1,64 x 106 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 1,00 x 107 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 3.20 x 106 | pH 9; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Koc | 9,24 x 105 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 8.81 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 10.24 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 11.24 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 11.73 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 11.83 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 11.83 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 11.75 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 11.31 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 10.53 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 9.99 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 11,845±0,715 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 1,2 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,5 x 10-3 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,1 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 9,9 x 10-6 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,4 x 10-6 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,7 x 10-6 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,7 x 10-6 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,2 x 10-6 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 8,9 x 10-6 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 6,3 x 10-5 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,2 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,2 x 10-6 g/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,2 x 10-8 mol/L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,5 x 10-6 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-7 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,0 x 10-8 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,4 x 10-9 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,7 x 10-9 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,7 x 10-9 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,2 x 10-9 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 9,0 x 10-9 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,4 x 10-8 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,2 x 10-7 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,2 x 10-9 mol/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 988.19 | ||
| 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 | 21 | (1) ACD | |
| H Akséptor | 15 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 16 | (1) ACD | |
| logP | 11,845±0,715 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 988.19 |
| 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)
Pangwangunan Kimia Canggih (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1 H NMR
13 C NMR
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