![C53H66N7O8PSi CAS NO .: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ - O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ - [2-Nbiethyl] methylethyl phosphoramide (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C53H66N7O8PSi CAS NO .: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ - O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ - [2-Nbiethyl] methylethyl)phosphoramide] (ACI) Featured duab](https://cdn.globalso.com/nvchem/C53H66N7O8PSi.png)
C53H66N7O8PSi CAS NO .: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ - O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ - [2-Nbiethyl] methylethyl phosphoramide (ACI)
CAS Registry Number
104992-55-4
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 988.19 ib | - |
| pKa (Predicted) | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
N#CCCOP(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1O[Si](C)(C)C(C)(C)C)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)CC7 CC=C(OC)C=C7)N(C(C)C)C(C)C
Isomeric SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](O[Si](C(C)(C)C)(C)C(C)[C@@@H](O1)N2C=3C(N=C2)=C(NC(=CC)=C4) N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI = 1S/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(65-32-18-31-54)67-46-44(33-64-53(39-21-16-13-17-22-39,470-24-23) 41-25-29-43(63-9)30-26-41)66-51(47(46)68-70(10,11)52(5,6)7)59 -35-57-45-48(55-34-56-49(45)59)58-50(61)38-19-14-12-15-20-38/h1 2-17,19-30,34-37,44,46-47,51H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,46-,47-,51-,69?/m1/s1
InChI Key
FFXHNCNNHASXCT-RFMFGJHUSA-N
1 Lwm Lub Npe rau Cov Khoom no
Adenosine,Nbenzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ - [2-cyanoethyl bis (1-methylethyl)phosphoramidite] (9CI)
Spectra muaj
Pawg
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 5.50 x 105 | 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 | 1.00 x 106 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 6 1500 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 1.64 x 106 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 1.00 x 107 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 1.00 x 107 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 1.00 x 107 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 1.00 x 107 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 1.00 x 107 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | 1.00 x 107 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 3.20 x 106 | pH 9; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 9.24 x 105 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 8.81 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 10.24 Nws | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 11.24 Nws | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 11.73 Nws | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 11.83 Nws | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 11.83 Nws | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 11.75 Nws | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 11.31 Nws | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 10.53 Nws | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 9.99 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 11.845 ± 0.715 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 1.2 x 10-5 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.5 x 10-3 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.1 x 10-4 g/L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.9 x 10-6 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.4 x 10-6 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.7 x 10-6 g/L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.7 x 10-6 g/L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.2 x 10-6 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 8.9 x 10-6 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 6.3 x 10-5 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.2 x 10-4 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.2 x 10-6 g / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.2 x 10-8 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.5 x 10-6 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-7 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.0 x 10-8 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.4 x 10-9 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.7 x 10-9 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.7 x 10-9 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.2 x 10-9 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 9.0 x 10-9 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.4 x 10-8 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.2 x 10-7 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.2 x 10-9 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 988.19 ib | ||
| pKa | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 3.45 ± 0.70 | 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)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 21 | (1) ACD | |
| H Txais | 15 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 16 | (1) ACD | |
| logP | 11.845 ± 0.715 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 988.19 ib |
| Khoom | Tus nqi | Cov xwm txheej Source |
| Polar Surface Area | 178 A2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
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