![C30H28N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2-[[bis(4-métoksi fényl)fenilmetoksi]métil]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](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 fényl)fenilmetoksi]métil]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI) Gambar Unggul](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 fényl)fenilmetoksi]métil]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)
| 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
Isomérik 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=CC=CC=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
![C36H39N5O8 Guanosin, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-métil-1-oxopropyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine-300x300.jpg)
![C33H35N3O8 Sitidin, N-asetil-5′-O-[bis(4-metoksifenil)fenilmétil]-2′-O- métil- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine-300x300.jpg)
![C44H53FN7O8 Guanosin, 5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N, N-bis(1-métil étil)fosforamidit] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H41N5O8 Adénosin, N-benzoil-5′-O-[bis(4-metoxyphenyl)phenylmethyl]-2′- O-(2-methoxyethyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine-300x300.jpg)
![C34H39N3O8 Sitidin, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C48H54N7O8P Adénosin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-métil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)