C53H66N7O8PSi CAS NO .: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl]-2′ - O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramidite] (ACI)

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C53H66N7O8PSi CAS NO .: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl]-2′ - O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramidite] (ACI)

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Product Detail

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CAS Registry Number

104992-55-4

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Molecular Luj 988.19 ib -
pKa (Predicted) 7.87 ± 0.43 Feem ntau acidic kub: 25 ° C

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Canonical SMILES

N#CCCOP(OC1C(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)C7= 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@@H](O1)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/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(65-32-18-31-54)67-46-44(33-64-53(39-21-16- 13-17-22-39,40-23-27-42(62-8)28-24-40 )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)

Kev sim Spectra

Spectra muaj
Pawg

Huab Cua Huab Cua

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Tshuaj lom neeg
Tshuaj
Lipinski
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Tshuaj lom neeg

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)

Tshuaj

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)

Lipinski

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    

Xam siv

Khoom Tus nqi Cov xwm txheej Source
Polar Surface Area 178 A2 (1) ACD

Cov qauv ntsig txog

(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)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR


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