![C44H49N5O7SI Adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O-[(1,1-dimethylethyl) dimethylsilyl]-(9ci, aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H49N5O7SI adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O-[(1,1-dimethylethyl) dimethylsilyl]-(9ci, aci) na itinampok na imahe](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine.jpg)
C44H49N5O7SI Adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O-[(1,1-dimethylethyl) dimethylsilyl]-(9ci, aci)
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 787.98 | - |
| Density (hinulaang) | 1.23 ± 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) C3O [SI] (C) (C) C (C) (C) C) C = 7C = CC = CC7
Ngumiti si Isomeric
C (oc [c@h] 1o [c@h] ([c@h] (o [Si] (c (c) (c) c) (c) c) [c @@ h] 1o) n2c = 3c (n = c2) = c (n C (= 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/C44H49N5O7SI/C1-43 (2,3) 57 (6,7) 56-38-37 (50) 35 (55-42 (38) 49-28-47-36-39 (45-27-46-40 (36) 49) 48-41 (51) 29-14-10-8-11-115-2 9) 26-54-44 (30-16-12-9-13-17-30,31-18-22-33 (52-4) 23-19-31) 32-20-24-34 (53-5) 25-21-32/H8-25,27-28,35,37-38,42,50h, 26H2,1-7H3, (h,
45,46,48,51)/t35-, 37-, 38-, 42-/m1/s1
Inchi key
Dazigopasnjpcj-gnecsjiwsa-n
2 Iba pang mga pangalan para sa sangkap na ito
N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′-O-[(1,1-dimethylethyl) dimethylsilyl] adenosine (ACI); N6-Benzoyl-5′-O- (4,4′- dimethoxytrityl) -2′-o- (tert-butyldimethylsilyl) adenosine
Magagamit ang spectra
1h nmr
Hetero nmr
| Magagamit ang mga pag -aari |
| Biological |
| Kemikal |
| Density |
| Lipinski |
| May kaugnayan sa istraktura |
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 1.00 x 106 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.00 x 106 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.00 x 106 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.00 x 106 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.00 x 106 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.00 x 106 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.00 x 106 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.00 x 106 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.00 x 106 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 5.41 x 105 | 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 | 2.01 x 106 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 6.87 x 106 | Ph 2; Temp: 25 ° C. | (1) ACD |
| KOC | 9.08 x 106 | Ph 3; Temp: 25 ° C. | (1) ACD |
| KOC | 9.38 x 106 | Ph 4; Temp: 25 ° C. | (1) ACD |
| KOC | 9.39 x 106 | Ph 5; Temp: 25 ° C. | (1) ACD |
| KOC | 9.19 x 106 | Ph 6; Temp: 25 ° C. | (1) ACD |
| KOC | 7.53 x 106 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 2.73 x 106 | Ph 8; Temp: 25 ° C. | (1) ACD |
| KOC | 4.48 x 105 | Ph 9; Temp: 25 ° C. | (1) ACD |
| KOC | 1.31 x 105 | Ph 10; Temp: 25 ° C. | (1) ACD |
| logd | 9.62 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 10.15 | Ph 2; Temp: 25 ° C. | (1) ACD |
| logd | 10.27 | Ph 3; Temp: 25 ° C. | (1) ACD |
| logd | 10.29 | Ph 4; Temp: 25 ° C. | (1) ACD |
| logd | 10.29 | Ph 5; Temp: 25 ° C. | (1) ACD |
| logd | 10.28 | Ph 6; Temp: 25 ° C. | (1) ACD |
| logd | 10.19 | Ph 7; Temp: 25 ° C. | (1) ACD |
| logd | 9.75 | Ph 8; Temp: 25 ° C. | (1) ACD |
| logd | 8.97 | Ph 9; Temp: 25 ° C. | (1) ACD |
| logd | 8.43 | Ph 10; Temp: 25 ° C. | (1) ACD |
| Logp | 10.291 ± 0.708 | Temp: 25 ° C. | (1) ACD |
| Mass intrinsic solubility | 1.1 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 4.8 x 10-6 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.4 x 10-6 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.1 x 10-6 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.0 x 10-6 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.0 x 10-6 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.0 x 10-6 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.3 x 10-6 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.5 x 10-6 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 2.2 x 10-5 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 7.6 x 10-5 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.3 x 10-6 g/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 1.4 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 6.1 x 10-9 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.8 x 10-9 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.4 x 10-9 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.3 x 10-9 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.3 x 10-9 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Molar solubility | 1.3 x 10-9 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.6 x 10-9 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.5 x 10-9 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.8 x 10-8 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 9.6 x 10-8 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.6 x 10-9 mol/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 787.98 | ||
| 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 | 1.23 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 639.5 ± 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 | 14 | (1) ACD | |
| H Mga Tanggap | 12 | (1) ACD | |
| H donor | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| Logp | 10.291 ± 0.708 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 787.98 |
(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 | 139 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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