![C47H51FN7O7P Adénosin, N-benzoil-5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C47H51FN7O7P Adénosin, N-benzoil-5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
Nomer pendaptaran CAS
136834-22-5
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 875.92 | - |
| pKa (diprediksi) | 7,87±0,43 | Suhu Paling Asam: 25 °C |
SMILES Canonical
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(C7)C)
Isomerik SMILES
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 (OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI= 1S/C47H51FN7O7P/c1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30-52-41-43(51-41-43(51-49)-45(51-49) )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/h7-12,14-25,29-32,39-40,4 2,46H,13,27-28H2,1-6H3,(H,50,51,53,56)/t39-,40-,42-,46-,63?/m1/s1
Konci InChI
VCCMVPDSLHFCBB-MSIRFHFKSA-N
1 Ngaran séjén pikeun Zat ieu
Adénosin,N-benzoil-5′-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphor amidite] (9CI)
Pasipatan sadia
Biologis
Kimia
Lipinski
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 6590 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,76 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 | 3,43 x 105 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 99100 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Sumber Kaayaan Nilai Harta |
| Koc 2590 pH 1; Suhu: 25 °C (1) ACD |
| Koc 69100 pH 2; Suhu: 25 °C (1) ACD |
| Koc 6,96 x 105 pH 3; Suhu: 25 °C (1) ACD |
| Koc 2,16 x 106 pH 4; Suhu: 25 °C (1) ACD |
| Koc 2,70 x 106 pH 5; Suhu: 25 °C (1) ACD |
| Koc 2,71 x 106 pH 6; Suhu: 25 °C (1) ACD |
| Koc 2,23 x 106 pH 7; Suhu: 25 °C (1) ACD |
| Koc 8,20 x 105 pH 8; Suhu: 25 °C (1) ACD |
| Koc 1,35 x 105 pH 9; Suhu: 25 °C (1) ACD |
| Koc 39000 pH 10; Suhu: 25 °C (1) ACD |
| logD 6,29 pH 1; Suhu: 25 °C (1) ACD |
| logD 7,71 pH 2; Suhu: 25 °C (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| logD | 8.71 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 9.20 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 9.30 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 9.30 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 9.22 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 8.79 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 8.00 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 7.46 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 9.317±0.714 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 3,4 x 10-6 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-3 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-5 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,3 x 10-6 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,4 x 10-6 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,4 x 10-6 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,1 x 10-6 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,1 x 10-5 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 6,9 x 10-5 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,5 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,1 x 10-6 g/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 3,9 x 10-9 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,1 x 10-6 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,5 x 10-7 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,5 x 10-8 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,9 x 10-9 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,9 x 10-9 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,9 x 10-9 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,7 x 10-9 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-8 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,9 x 10-8 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,8 x 10-7 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 4,7 x 10-9 mol / L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 875.92 | ||
| 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 | 18 | (1) ACD | |
| H Akséptor | 14 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 15 | (1) ACD | |
| logP | 9.317±0.714 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 875.92 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 169 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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