![C30H28N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2-[[bis(4-métoksi fenil)fenilmetoksi]métil]-2,3,3a,9a-tetrahidro-3-hidroksi-, (2R)-(9R)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2-[[bis(4-métoksi fenil)fenilmetoksi]métil]-2,3,3a,9a-tetrahidro-3-hidroksi-, (2R)-(9R) Gambar Diulas](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2-[[bis(4-métoksi fenil)fenilmetoksi]métil]-2,3,3a,9a-tetrahidro-3-hidroksi-, (2R)-(9R)
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 528.55 | - |
| Titik Lebur (Percobaan) | 129,5-130 °C | - |
| Titik didih (diprediksi) | 688,2±65,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,35±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 12,51±0,40 | Suhu Paling Asam: 25 °C |
Seuri Canonical O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomerik SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6
InChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7- 19,21-10-14-23(36-2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17,24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
Konci InChI
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Ngaran séjén pikeun Zat ieu
(2R,3R,3aS,9aR) -2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4,5]oxazolo[3,2-a] pirimidin-6-hiji (ACI); 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2-[[bis(4-metoksifenil)fenilmetoksi]métil]-2,3,3a,9a-
tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Pasipatan sadia |
| Termal |
Termal
| Harta | Nilai | kaayaan | Sumber |
| Titik lebur | 129,5-130 °C | (1) CAS | |
(1) Szlenkier, Maurycy; Nukléosida, Nukléotida & Asam Nukléat, (2016), 35(8), 410-425, CAplus
| Spéktra sadia |
| 1H NMR |
| 13C NMR |
| IR |
| Massa |
Pasipatan diprediksi
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
| Termal |
Biologis
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 1360 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1360 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1360 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1360 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1360 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1360 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1360 | pH 7; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 1360 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1360 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1350 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | kaayaan | Sumber |
| Koc | 6080 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 6080 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 6080 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 6080 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 6080 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 6080 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 6080 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 6080 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 6070 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 6060 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 4.42 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 4.424±0.618 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 5,8 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-4 g/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,1 x 10-6 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,1 x 10-6 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 | 1,1 x 10-6 mol / L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 528.55 | ||
| pKa | 12,51±0,40 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -4.70±0.60 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 6,91 x 10-20 Torr | Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,35±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 389,8±7,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 9 | (1) ACD | |
| Harta | Nilai | kaayaan | Sumber |
| H Akséptor | 9 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 10 | (1) ACD | |
| logP | 4.424±0.618 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 528.55 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 99.1 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termal
| Harta | Nilai | kaayaan | Sumber |
| Titik didih | 688,2±65,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 105,96±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 370,0±34,3 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
![C44H49N5O7Si Adénosin, N-benzoil-5′-O-[bis(4-metoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimétilétil)dimétilsilyl]- (9CI, ACI)](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine-300x300.jpg)
![C17H19N3O6 Timidin, α -oxo- α -[(fenilmétil)amino]- (ACI)](https://cdn.globalso.com/nvchem/C17H19N3O6-Thymidine-300x300.png)
![C39H46FN4O8P Uridin, 5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C39H46FN4O8P-Uridine-300x300.png)
![C40H49N4O9P Uridine, 5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C40H49N4O9P-Uridine-300x300.png)
![C21H21N3O6 Timidin, α – [(1-naftalenylmétil)amino]- α -oxo- (ACI)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)