![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) Featured duab](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)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 787.98 ib | - |
| Density (Tswv Ntuj) | 1.23 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
O=C(NC1=NC=NC2=C1N=CN2C3OC(COC=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
Isomeric SMILES
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(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/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) 48-41 (51) 29-14-8-11-11-11-11-15-54-44-9-12-9-13-17,31 -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 Lwm lub npe rau cov khoom no
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
Spectra muaj
1 H NMR
Hetero 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 | 1.00 x 106 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 5.41 x 105 | 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 | 2.01 x 106 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 6.87 x 106 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 9.08 x 106 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 9.38 x 106 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 9.39 x 106 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 9.19 x 106 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 7.53x106 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 2.73 x 106 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 4.48 x 105 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 1.31 x 105 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 9.62 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 10.15 Nws | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 10.27 Nws | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 10.29 Nws | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 10.29 Nws | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 10.28 Nws | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 10.19 Nws | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 9.75 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 8.97 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 8.43 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 10.291 ± 0.708 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 1.1 x 10-6 g/L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.8 x 10-6 g/L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.4 x 10-6 g/L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.1 x 10-6 g/L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.0 x 10-6 g/L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.0 x 10-6 g/L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.0 x 10-6 g/L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-6 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.5 x 10-6 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.2 x 10-5 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 7.6 x 10-5 g/L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-6 g / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.4 x 10-9 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.1 x 10-9 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.8 x 10-9 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-9 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-9 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.3 x 10-9 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 1.3 x 10-9 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-9 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.5 x 10-9 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.8 x 10-8 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 9.6 x 10-8 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-9 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 787.98 ib | ||
| pKa | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 1.39 ± 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 | 1.23 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 639.5 ± 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 | 14 | (1) ACD | |
| H Txais | 12 | (1) ACD | |
| H Pub | 2 | (1) ACD | |
| H Pub/Acceptor Sum | 14 | (1) ACD | |
| logP | 10.291 ± 0.708 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 787.98 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 | 139 A 2 | (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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