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 phosphoramide (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 phosphoramide (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 hnub 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

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(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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