C44H49N5O7Si Adenosine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)

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C44H49N5O7Si Adenosine, N-benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′- O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)

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Product Detail

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Molecular Luj 787.98 ib -
Ceev (Predicted) 1.23 ± 0.1g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C

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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

Kev sim Spectra

Spectra muaj
1 H NMR
Hetero NMR

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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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 6.87x106 ib 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)

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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)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR


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