![C41H41N5O8 Adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O- (2-methoxyethyl)-(9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H41N5O8 Adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O- (2-methoxyethyl)-(9ci, ACI) na itinampok na imahe](https://cdn.globalso.com/nvchem/C41H41N5O8-Adenosine.jpg)
C41H41N5O8 Adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O- (2-methoxyethyl)-(9ci, ACI)
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 731.79 | - |
| Natutunaw na punto (eksperimentong) | 119-121 ° C. | - |
| Density (hinulaang) | 1.31 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr |
| pka (hinulaang) | 7.87 ± 0.43 | Karamihan sa acidic temp: 25 ° C. |
Canonical Smiles O = C (NC1 = NC = NC2 = C1N = CN2C3OC (COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6) C (O) C3OCCOC) C = 7C = CC = CC7
Ngumiti si Isomeric
C (oc [c@h] 1o [c@h] ([c@h] (occoc) [c @@ h] 1o) 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/C41H41N5O8/C1-49-22-23-52-36-35 (47) 33 (54-40 (36) 46-26-44-34-37 (42-25-43-38 (34) 46) 45-39 (48) 27-10-6-4-7-11-27) 24-53- 41 (28-12-8-5-9-13-28,29-14-18-31 (50-2) 19-15-29) 30-16-20-32 (51-3) 21-17-30/H4-21,25-26,33,35-36,40,47H, 22-24H2,1-3H3, (H, 42,43,45,48)/T33-, 35-, 36-, 40-/m1/s1
Inchi key
KEVMXGNDTKPSMC-MUMPVVMA-N
16 Iba pang mga pangalan para sa sangkap na ito
N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′-O- (2-methoxyethyl) adenosine (ACI); 17: PN: US20030211606 Pahina: 19 Inaangkin na pagkakasunud -sunod; 18: PN: US20040005569 Pahina: 22 Inaangkin na pagkakasunud -sunod; 20: PN: US20040006030 Pahina: 23 Inaangkin na pagkakasunud -sunod; 20: PN: US20040014047 Pahina: 21 Inaangkin na pagkakasunud -sunod; 20: PN: US20040014049 Pahina: 21 Inaangkin na pagkakasunud -sunod; 21: PN: US20040005570 Pag
E: 20 inaangkin na pagkakasunud -sunod; 21: PN: US20040014048 Pahina: 21 Inaangkin na pagkakasunud -sunod; 21: PN: US20040014050 Pahina: 20 Inaangkin na pagkakasunud -sunod; 22: PN: US20040005565 Pahina: 17- 22 Inaangkin ang pagkakasunud-sunod; 22: PN: US20040014051 Pahina: 23 Inaangkin na pagkakasunud -sunod; 23: PN: US20040 014699 Pahina: 20 Inaangkin na pagkakasunud -sunod; 24: PN: US20040006029 Pahina: 23 Inaangkin na pagkakasunud -sunod; 24: PN: WO03106645 Pahina: 73 Inaangkin na pagkakasunud -sunod; 5′-dimethoxytrityl-2′-o- (2-methoxyethyl) -N6-Benzoyl adenosine; 95: PN: US20040005707 Pahina: 20 Inaangkin na pagkakasunud -sunod
| Magagamit ang mga pag -aari |
| Thermal |
Thermal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Natutunaw na punto | 119-121 ° C. | (1) Cas | |
(1) Penjarla, Srishylam; Nucleosides, Nucleotides & Nucleic Acids, (2018), 37 (4), 232-247, Caplus
Magagamit ang spectra
1h nmr
13c nmr
| Magagamit ang mga pag -aari |
| Biological |
| Kemikal |
| Density |
| Lipinski |
| May kaugnayan sa istraktura |
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 31700 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.08 x 105 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.43 x 105 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.48 x 105 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.48 x 105 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.45 x 105 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.19 x 105 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 43000 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 7050 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 2060 | Ph 10; Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 37400 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 1.28 x 105 | Ph 2; Temp: 25 ° C. | (1) ACD |
| KOC | 1.69 x 105 | Ph 3; Temp: 25 ° C. | (1) ACD |
| KOC | 1.74 x 105 | Ph 4; Temp: 25 ° C. | (1) ACD |
| KOC | 1.74 x 105 | Ph 5; Temp: 25 ° C. | (1) ACD |
| KOC | 1.71 x 105 | Ph 6; Temp: 25 ° C. | (1) ACD |
| KOC | 1.40 x 105 | Ph 7; Temp: 25 ° C. | (1) ACD |
| KOC | 50700 | Ph 8; Temp: 25 ° C. | (1) ACD |
| KOC | 8320 | Ph 9; Temp: 25 ° C. | (1) ACD |
| KOC | 2430 | Ph 10; Temp: 25 ° C. | (1) ACD |
| logd | 6.44 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 6.97 | Ph 2; Temp: 25 ° C. | (1) ACD |
| logd | 7.09 | Ph 3; Temp: 25 ° C. | (1) ACD |
| logd | 7.11 | Ph 4; Temp: 25 ° C. | (1) ACD |
| logd | 7.11 | Ph 5; Temp: 25 ° C. | (1) ACD |
| logd | 7.10 | Ph 6; Temp: 25 ° C. | (1) ACD |
| logd | 7.01 | Ph 7; Temp: 25 ° C. | (1) ACD |
| logd | 6.57 | Ph 8; Temp: 25 ° C. | (1) ACD |
| logd | 5.78 | Ph 9; Temp: 25 ° C. | (1) ACD |
| logd | 5.25 | Ph 10; Temp: 25 ° C. | (1) ACD |
| Logp | 7.109 ± 0.766 | Temp: 25 ° C. | (1) ACD |
| Mass intrinsic solubility | 5.6 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 2.6 x 10-5 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 7.3 x 10-6 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.8 x 10-6 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.6 x 10-6 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.6 x 10-6 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.7 x 10-6 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 7.0 x 10-6 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Solubility ng Mass | 1.9 x 10-5 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.2 x 10-4 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 4.0 x 10-4 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 7.0 x 10-6 g/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 7.6 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 3.6 x 10-8 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.0 x 10-8 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.9 x 10-9 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.7 x 10-9 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.7 x 10-9 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 7.8 x 10-9 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 9.6 x 10-9 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.6 x 10-8 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.6 x 10-7 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 5.5 x 10-7 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 9.5 x 10-9 mol/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 731.79 | ||
| PKA | 7.87 ± 0.43 | Karamihan sa acidic temp: 25 ° C. | (1) ACD |
| PKA | 1.39 ± 0.10 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Density
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Density | 1.31 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 556.9 ± 7.0 cm3/mol | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Malayang rotatable bond | 15 | (1) ACD | |
| H Mga Tanggap | 13 | (1) ACD | |
| H donor | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 15 | (1) ACD | |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Logp | 7.109 ± 0.766 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 731.79 |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
May kaugnayan sa istraktura
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Polar Surface Area | 148 A2 | (1) ACD | |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Magagamit ang spectra
1h nmr
13c nmr
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