![C50H58N7O9P Adénosin, N-benzoil-5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) fosforamidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H58N7O9P Adénosin, N-benzoil-5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) ) fosforamidit] (ACI) Gambar Unggul](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine.png)
C50H58N7O9P Adénosin, N-benzoil-5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) fosforamidit] (ACI)
Nomer pendaptaran CAS
251647-53-7
H302
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 932.01 | - |
| 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)C1OCCOC)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](OCCOC)[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/C50H58N7O9P/c1-34(2)57(35(3)4)67(64-28-14-27-51)66-44-42(31-63-50(37-17-12-9- 13-18-37,38-19-23-40(60-6)24-20-38)3 9-21-25-41(61-7)26-22-39)65-49(45(44)62-30-29-59-5)56-33-54-43 -46(52-32-53-47(43)56)55-48(58)36-15-10-8-11-16-36/h8-13,15-26, 32-35,42,44-45,49H,14,28-31H2,1-7H3,(H,52,53,55,58)/t42-,44-,45-,49-,67?/m1 /s1
Konci InChI
VPBYBQBHLYRLHG-HDMAWCRFSA-N
16 Ngaran séjén pikeun Zat ieu
Adénosin,N-benzoil-5′-O- [bis(4-metoxyphenyl)phenylmethyl]-2′-O-(2-metoxyethyl)-, 3′ - [2-sianoetil bis(1-métilétil)
fosforamidit] (9CI); 16: PN: US20030211606 kaca: 19 urutan ngaku; 16: PN: US20030212017 kaca: 20 ngaku runtuyan; 17: PN: US20040005569 kaca: 22 urutan ngaku; 19: PN: US20040006030 kaca: 23 ngaku runtuyan; 19: PN: US20040014047
KACA: 21 ngaku runtuyan; 19: PN: US20040014049 kaca: 21 ngaku runtuyan; 20: PN: US20040005570 kaca: 20 ngaku
runtuyan; 20: PN: US20040014048 kaca: 21 ngaku runtuyan; 20: PN: US20040014050 kaca: 20 ngaku runtuyan; 21: PN: U
S20040005565 kaca: 17- 22 ngaku runtuyan; 21: PN: US20040014051 kaca: 23 ngaku runtuyan; 22: PN: US20040014699 kaca: 20 ngaku runtuyan; 23: PN: US20040006029 kaca: 23 ngaku runtuyan; 23: PN: WO03106645 kaca: 73 ngaku runtuyan; 94: P N: US20040005707 HALAMAN: 20 urutan ngaku
Spéktra sadia
1 H NMR
13 C NMR
Hétéro NMR
Pasipatan sadia
Biologis
Kimia
Lipinski
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 2680 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 71500 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 7,21 x 105 | 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 | 8,48 x 105 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,39 x 105 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 40300 | 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 | 1360 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 36300 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 3,66 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 1,13 x 106 | pH 4; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Koc | 1,42 x 106 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 1,42 x 106 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1,17 x 106 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 4.30 x 105 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 70800 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 20500 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 5.77 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 7.20 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 8.20 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 8.69 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 8.79 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 8.79 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 8.71 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 8.27 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 7.49 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 6.95 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 8.803±0.766 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 5,4 x 10-5 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,051 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,9 x 10-3 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,9 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 6,0 x 10-5 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,8 x 10-5 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,8 x 10-5 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-5 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,6 x 10-4 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 9,3 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-3 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,7 x 10-5 g/L | Cai Unbuffered pH 6,97; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 5,8 x 10-8 mol/L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,5 x 10-5 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,0 x 10-6 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 2,0 x 10-7 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,4 x 10-8 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,1 x 10-8 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,1 x 10-8 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,2 x 10-8 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-7 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,0 x 10-6 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,9 x 10-6 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,1 x 10-8 mol / L | Cai Unbuffered pH 6,97; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 932.01 | ||
| 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 | 22 | (1) ACD | |
| H Akséptor | 16 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 17 | (1) ACD | |
| logP | 8.803±0.766 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 932.01 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 187 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
| Sumber Pernyataan Hazard Kode | |
| H302 Ngabahayakeun lamun ditelan | Klasifikasi & Labeling Badan Kimia Éropa (ECHA). Inventaris - Klasifikasi sareng labél anu dibéjakeun - béwara paling umum, Badan Kimia Éropa (ECHA) Inventaris Klasifikasi & Labeling - Klasifikasi sareng panyiri dibéjakeun - béwara paling serius |
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