![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ - O-methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ – O-methyl-, 3′ – [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI) Featured duab](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ - O-methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphor amidite] (ACI)
CAS Registry Number
110782-31-5
H335, H331, H319, H315, H311, H301 + H311 + H331, H301
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 887.96 ib | - |
| pKa (Predicted) | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
N#CCCOP(OC1C(OC(N2C= NC=3C)= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7)C(C)(C)
Isomeric SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI = 1S/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7)54-31-52-41-45(510-45(540-45) 6) 34-15-10-8-11-16-34) 29-60-48(35-17-12-9-13-18-35,36-19-23-38) Ib. (57-5) 24-20-36) 37-21-25-39(58-6) 26-22-37/h8-13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43-,47-,64?/m1/s1
InChI Key
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 Lwm lub npe rau cov khoom no
Adenosine,Nbenzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis (1-methylethyl) phosphoramidite] (9CI); 5 '-O-(4,4′ -dimethoxytrityl) -N6-benzoyl-2′ -O-methyladenosine 3′ - (2-cyanoethylN,N- diisopropylphosphoramidite)
Spectra muaj
13 C NMR
Hetero NMR
Pawg
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 4 050 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.08 x 105 | 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 | 2.10 x 105 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 6 0800 | 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 | Xyoo 1830 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 4 8700 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 4.91 x 105 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 1.52 x 106 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 1.90 x 106 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 1.91 x 106 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 1.57 x 106 | pH 7; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 5.78 x 105 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 9 5000 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 27500 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 6.01 Nws | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 7.43 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 8.44 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 8.93 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 9.02 Nws | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 9.02 Nws | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 8.94 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 8.51 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 7.72 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 7.18 Nws | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 9.038 ± 0.723 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 1.4 x 10-5 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.014 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.3 x 10-4 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.3 x 10-5 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-5 g/L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-5 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.3 x 10-5 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-5 g/L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.5 x 10-5 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.8 x 10-4 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.8 x 10-4 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-5 g/L | Unbuffered Dej pH 6.99; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.6 x 10-8 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-5 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.0 x 10-7 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 6.0 x 10-8 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.9 x 10-8 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-8 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 1.5 x 10-8 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.9 x 10-8 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.1 x 10-8 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.1 x 10-7 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.9 x 10-8 mol / L | Unbuffered Dej pH 6.99; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 887.96 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 | 19 | (1) ACD | |
| H Txais | 15 | (1) ACD | |
| H Pub | 1 | (1) ACD | |
| H Pub/Acceptor Sum | 16 | (1) ACD | |
| logP | 9.038 ± 0.723 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 887.96 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| 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)
Spectra muaj
1 H NMR
13 C NMR
| Code | Nqe Lus Tshaj Tawm Txog Hazard | Qhov chaw |
| H335 | Tej zaum yuav ua rau ua pa ua pa | Kws muaj txuj Curated |
| Code | Nqe Lus Tshaj Tawm Txog Hazard | Qhov chaw |
| H331 | Toxic yog nqus tau | Kws muaj txuj Curated |
| H319 | Ua rau mob qhov muag loj | Kws muaj txuj Curated |
| H315 | Ua rau tawv nqaij khaus | Kws muaj txuj Curated |
| H311 | Toxic nyob rau hauv kev sib cuag nrog daim tawv nqaij | Kws muaj txuj Curated |
| H301 + H311 + H331 | Toxic yog nqos, sib cuag nrog daim tawv nqaij los yog nqus tau pa | Kws muaj txuj Curated |
| H301 | Toxic yog nqos | Kws muaj txuj Curated |
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