C20H23N5O6 Adenosine, N-benzoyl-2'-O-(2-methoxyethyl)- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 429.43 ib | - |
| Ceev (Predicted) | 1.53 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 13.15 ± 0.70 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC)C=4C=CC=CC4
Isomeric SMILES O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(NC(=O) )C4=CC=CC=C4)N=CN3
InChI
InChI = 1S/C20H23N5O6/c1-29-7-8-30-16-15(27)13(9-26)31-20(16)25 11-23-14-17(21-10-22-18(14)25)24-19(28)12-5-3-2-4-6-12/h2-6,1 0-11,13,15-16,20,26-27H,7-9H2,1H3,(H,21,22,24,28)/t13-,15-,16-,20-/m1/s1
InChI Key
RUFJMCSVNNGZFB-KHTYJDQRSA-N
2 Lwm lub npe rau cov khoom no
N-Benzoyl-2′-O-(2-methoxyethyl)adenosine (ACI); N6-benzoyl-2′-O-(2-methoxyethyl) adenosine
Spectra muaj
1 H NMR
13 C NMR
| Cov khoom muaj |
| Tshuaj lom neeg |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 3.71 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 14.6 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 20.9 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 21.8 ib | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 21.9 ib | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 21.8 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 21.4 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 17.6 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 6.52 ib | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.08 Nws | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 53.2 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 210 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 299 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 312 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 314 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 313 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 306 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 253 | pH 8; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 93.5 ua | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 15.5 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 1.30 Nws | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 1.90 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 2.05 Nws | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 2.07 Nws | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 2.07 Nws | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 2.07 Nws | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 2.06 Nws | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 1.98 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 1.54 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 0.76 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 2.085 ± 0.689 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 0.030 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.17 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.0429 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.030 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.029 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.029 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.029 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.029 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.036 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.094 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.60 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.029 g / L | Unbuffered Dej pH 6.38; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 7.0 x 10-5 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.9 x 10-4 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.00 x 10-4 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.0 x 10-5 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 6.8 x 10-5 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 8.3 x 10-5 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.2 x 10-4 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-3 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.7 x 10-5 mol / L | Unbuffered Dej pH 6.38; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 429.43 ib | ||
| pKa | 13.15 ± 0.70 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 8.80 ± 0.10 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.53 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 280.3 ± 7.0 cm3 / mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 9 | (1) ACD | |
| H Txais | 11 | (1) ACD | |
| H Pub | 3 | (1) ACD | |
| H Pub/Acceptor Sum | 14 | (1) ACD | |
| logP | 2.085 ± 0.689 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 429.43 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 141 A2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
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