![C39H37N5O7 Adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O-methyl- (9ci, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O-methyl- (9ci, ACI) na nagtatampok ng imahe](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′- O-methyl- (9ci, ACI)
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 687.74 | - |
| Density (hinulaang) | 1.32 ± 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) C3OC) C = 7C = CC = CC7
Ngumiti si Isomeric
C (oc [c@h] 1o [c@h] ([c@h] (oc) [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/C39H37N5O7/C1-47-29-18-14-27 (15-19-29) 39 (26-12-8-5-9-13-26,28-16-20-30 (48-2) 21-17-28) 50-22-31-33 (45) 34 (49-3) 38 (51- 31) 44-24-42-32-35 (40-23-41-36 (32) 44) 43-37 (46) 25-10-6-4-7-11-25/H4-21,23-24,31,33-34,38,45h, 22h2,1-3h3, (h, 40,41,43,46)/t31-, 33-
34-, 38-/m1/s1
Inchi key
Sarhdaqoznkzcc-cjegosrcsa-n
1 iba pang pangalan para sa sangkap na ito
N-Benzoyl-5′-O- [bis (4-methoxyphenyl) phenylmethyl] -2′-o-methyladenosine (ACI)
Magagamit ang spectra
1h nmr
13c nmr
Mass
Magagamit ang mga pag -aari
Biological
Kemikal
Density
Lipinski
May kaugnayan sa istraktura
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 47800 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.63 x 105 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2.16 x 105 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2.23 x 105 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2.23 x 105 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2.18 x 105 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1.79 x 105 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 64900 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 10600 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 3110 | 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 | 50200 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 1.71 x 105 | Ph 2; Temp: 25 ° C. | (1) ACD |
| KOC | 2.26 x 105 | Ph 3; Temp: 25 ° C. | (1) ACD |
| KOC | 2.34 x 105 | Ph 4; Temp: 25 ° C. | (1) ACD |
| KOC | 2.34 x 105 | Ph 5; Temp: 25 ° C. | (1) ACD |
| KOC | 2.29 x 105 | Ph 6; Temp: 25 ° C. | (1) ACD |
| KOC | 1.88 x 105 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 68000 | Ph 8; Temp: 25 ° C. | (1) ACD |
| KOC | 11200 | Ph 9; Temp: 25 ° C. | (1) ACD |
| KOC | 3260 | Ph 10; Temp: 25 ° C. | (1) ACD |
| logd | 6.67 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 7.21 | Ph 2; Temp: 25 ° C. | (1) ACD |
| logd | 7.33 | Ph 3; Temp: 25 ° C. | (1) ACD |
| logd | 7.34 | Ph 4; Temp: 25 ° C. | (1) ACD |
| logd | 7.34 | Ph 5; Temp: 25 ° C. | (1) ACD |
| logd | 7.33 | Ph 6; Temp: 25 ° C. | (1) ACD |
| logd | 7.25 | Ph 7; Temp: 25 ° C. | (1) ACD |
| logd | 6.80 | Ph 8; Temp: 25 ° C. | (1) ACD |
| logd | 6.02 | Ph 9; Temp: 25 ° C. | (1) ACD |
| logd | 5.49 | Ph 10; Temp: 25 ° C. | (1) ACD |
| Logp | 7.344 ± 0.723 | Temp: 25 ° C. | (1) ACD |
| Mass intrinsic solubility | 2.7 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.2 x 10-5 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.7 x 10-6 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 2.8 x 10-6 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 2.8 x 10-6 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 2.8 x 10-6 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 2.8 x 10-6 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.4 x 10-6 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 9.6 x 10-6 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 5.7 x 10-5 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.9 x 10-4 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.4 x 10-6 g/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 3.9 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.8 x 10-8 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 5.4 x 10-9 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.1 x 10-9 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.0 x 10-9 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.0 x 10-9 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Molar solubility | 4.0 x 10-9 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.9 x 10-9 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 1.4 x 10-8 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 8.3 x 10-8 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.8 x 10-7 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 4.9 x 10-9 mol/l | Hindi nabuong tubig pH 7.00; Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 687.74 | ||
| 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 | 1.32 ± 0.1 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 518.5 ± 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 | 12 | (1) ACD | |
| H Mga Tanggap | 12 | (1) ACD | |
| H donor | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| Logp | 7.344 ± 0.723 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 687.74 |
(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
Magagamit ang spectra
13c nmr
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