![C31H30N2O7 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-7- métil-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 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-7- métil-, (2R,3R,3aS,9aR)- (9CI, ACI) Diulas Gambar](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 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-7- métil-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 542.58 | - |
| Titik didih (diprediksi) | 692,9±65,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,33±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 12,51±0,60 | Suhu Paling Asam: 25 °C |
Seuri Canonical O=C1N=C2OC3C(O)C(OC3N2C=C1C)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=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26 (34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
Konci InChI
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Ngaran séjén pikeun Zat ieu
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2′, 3′:4,5]oxazolo [3,2-a] pirimidin-6-hiji (ACI)
Spéktra sadia
1H NMR
13C NMR
Massa
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
| Termal |
Biologis
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 2800 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2800 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2790 | 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 | 10200 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Koc | 10200 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 3,6 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,6 x 10-4 g/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 6,6 x 10-7 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,6 x 10-7 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,6 x 10-7 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,6 x 10-7 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 6,6 x 10-7 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,6 x 10-7 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,6 x 10-7 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,6 x 10-7 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,6 x 10-7 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,6 x 10-7 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,7 x 10-7 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,6 x 10-7 mol / L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 542.58 | ||
| pKa | 12,51±0,60 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -4.38±0.60 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 3,73 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 | 1,33±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 404,9±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 | |
| H Akséptor | 9 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 10 | (1) ACD | |
| logP | 4.839±0.618 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 542.58 |
(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 | 692,9±65,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 106,61±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 372,8±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
![C43H55N4O10P Uridin, 5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ -O-(2-methox yethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis(1- métilétil)fosfor amida] (ACI)](https://cdn.globalso.com/nvchem/C43H55N4O10P-Uridine-300x300.png)
![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)
![C41H49FN5O8P Sitidin, N-asetil-5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) fosfor amida] (ACI)](https://cdn.globalso.com/nvchem/C41H49FN5O8P-Cytidine-300x300.png)