![C47H51FN7O7P adenosine, n-benzoil-5 ′ -O- [bis (4-metoxyphenyl) phenylmethyl] -2 ′-deoksi-2 ′ -fluoro-, 3 ′-[2-cyanoethyl n, n-bis (1-methylethyl) phospor Amid (2-cyanoethyl n, n-bis (1-methylethyl) phosphor am) (2-cyanoethyl n, N-BIS (1-methylethyl) phospor](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C47H51FN7O7P adenosin, N-benzoil-5 ′ -O- [BIS (4-methoxyphenyl) phenylmethyl] -2 ′-deoksi-2 ′ -fluoro-, 3 ′-[2-cyanoethyl n, n-bis (1-methylethyl) phosphor Amidite Amidite Neadoethyl N, N-BIS (1-methylethyl) phosphor Amidite Amidite Neetyit](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine.png)
C47H51FN7O7P adenosine, n-benzoil-5 ′ -O- [bis (4-metoxyphenyl) phenylmethyl] -2 ′-deoksi-2 ′ -fluoro-, 3 ′-[2-cyanoethyl n, n-bis (1-methylethyl) phospor Amid (2-cyanoethyl n, n-bis (1-methylethyl) phosphor am) (2-cyanoethyl n, N-BIS (1-methylethyl) phospor
Nomor Registri CAS
136834-22-5
| Sifat fisik utama | Nilai | Kondisi |
| Berat molekul | 875.92 | - |
| pKa (diprediksi) | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C |
Senyum kanonik
N#CCCOP (OC1C (F) C (OC1COC (C = 2C = CC = CC2) (C3 = CC = C (OC) C = C3) C4 = CC = C (OC) C = C4) N5C = NC = 6C (= NC = NC65) NC (= O) C = 7C = CC = CC) NC)
Senyum isomer
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](F)[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
Inci
Inchi = 1S/C47H51FN7O7P/C1-31 (2) 55 (32 (3) 4) 63 (60-27-13-26-49) 62-42-39 (61-46 (40) 48) 54-30-52-41-43 (50-29-51) (42) 48) 54-30-52-52-41-43 (50-29-5 ) 33-14-9-7-10-15-33) 28-59-47 (34-16-11-8-12-17-34,35-18-22-37 (57-5) 23-19-35) 36-20-24-38 (58-6) 25-21-36/H7-12-12,14-25,2,9-6) 25-21-36/H7-12,14-25,25,9-6) 2,46 jam, 13,27-28H2,1-6H3, (h, 50,51,53,56)/t39-, 40-, 42-, 46-, 63?/M1/S1
Kunci Inchi
VCCMVPDSLHFCBB-MSIRFHFKSA-N
1 nama lain untuk zat ini
Adenosine,N-benzoyl -5 ′ -O-[BIS (4-methoxyphenyl) phenylmethyl] -2 ′ -deoxy-2 ′ -fluoro-, 3 ′-[2-cyanoethyl bis (1-methylethyl) fosfor amidit] (9ci)
Properti tersedia
Biologis
Kimia
Lipinski
Terkait struktur
| Milik | Nilai | Kondisi | Sumber |
| Faktor biokonsentrasi | 6590 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1.76 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 1,00 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 3.43 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 99100 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
| Sumber Kondisi Nilai Properti |
| KOC 2590 Ph 1; Temp: 25 ° C (1) ACD |
| KOC 69100 PH 2; Temp: 25 ° C (1) ACD |
| KOC 6.96 x 105 pH 3; Temp: 25 ° C (1) ACD |
| KOC 2.16 x 106 pH 4; Temp: 25 ° C (1) ACD |
| KOC 2.70 x 106 pH 5; Temp: 25 ° C (1) ACD |
| KOC 2.71 x 106 pH 6; Temp: 25 ° C (1) ACD |
| KOC 2.23 x 106 pH 7; Temp: 25 ° C (1) ACD |
| KOC 8.20 x 105 pH 8; Temp: 25 ° C (1) ACD |
| KOC 1,35 x 105 pH 9; Temp: 25 ° C (1) ACD |
| KOC 39000 Ph 10; Temp: 25 ° C (1) ACD |
| LOGD 6.29 PH 1; Temp: 25 ° C (1) ACD |
| LOGD 7.71 PH 2; Temp: 25 ° C (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| logd | 8.71 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 9.20 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 9.30 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 9.30 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 9.22 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 8.79 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 8.00 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 7.46 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 9.317 ± 0,714 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 3.4 x 10-6 g/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3,6 x 10-3 g/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 1,3 x 10-4 g/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 1,3 x 10-5 g/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4.3 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3.4 x 10-6 g/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 3.4 x 10-6 g/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4.1 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 1.1 x 10-5 g/L | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 6,9 x 10-5 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 2.5 x 10-4 g/L | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 4.1 x 10-6 g/l | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 3,9 x 10-9 mol/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.1 x 10-6 mol/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,5 x 10-7 mol/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,5 x 10-8 mol/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4,9 x 10-9 mol/L | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 3,9 x 10-9 mol/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 3,9 x 10-9 mol/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4,7 x 10-9 mol/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,3 x 10-8 mol/L | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7,9 x 10-8 mol/L | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2,8 x 10-7 mol/L | pH 10; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan molar | 4,7 x 10-9 mol/L | Air PH 7.00 yang tidak terikat; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 875.92 | ||
| PKA | 7,87 ± 0,43 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
| PKA | 3,45 ± 0,70 | Paling Basa Temp: 25 ° C | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
| Milik | Nilai | Kondisi | Sumber |
| Ikatan yang dapat diputar secara bebas | 18 | (1) ACD | |
| H akseptor | 14 | (1) ACD | |
| H donor | 1 | (1) ACD | |
| H donor/jumlah akseptor | 15 | (1) ACD | |
| logp | 9.317 ± 0,714 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 875.92 |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
| Milik | Nilai | Sumber Kondisi |
| Area Permukaan Kutub | 169 A2 | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
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