C53H66N7O8PSI CAS NO.: 104992-55-4 Adenosine, N-Benzoil-5 ′ -O- [BIS (4-Methoxyphenyl) phenylmethyl] -2 ′-O- [(1,1-dimethylethyl) dimethylsilyl]-, 3-o- [2-dimethylethyl) dimetilsilsil]-, 3,1 ′-′-1,1-dimethylethyl) dimethylsilyl]-, [2-dimethylethyl) [2-dimethylsilyl]-(2-dimethylethyl) [2-dimethylsilyl]-[2-dimethylethyl) dimethylsilyl]-[2-dimethylethyl) dimetil]-[2-dimethylethyl) methylethyl) fosforamidit] (ACI)

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C53H66N7O8PSI CAS NO.: 104992-55-4 Adenosine, N-Benzoil-5 ′ -O- [BIS (4-Methoxyphenyl) phenylmethyl] -2 ′-O- [(1,1-dimethylethyl) dimethylsilyl]-, 3-o- [2-dimethylethyl) dimetilsilsil]-, 3,1 ′-′-1,1-dimethylethyl) dimethylsilyl]-, [2-dimethylethyl) [2-dimethylsilyl]-(2-dimethylethyl) [2-dimethylsilyl]-[2-dimethylethyl) dimethylsilyl]-[2-dimethylethyl) dimetil]-[2-dimethylethyl) methylethyl) fosforamidit] (ACI)

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Detail Substansi

Nomor Registri CAS

104992-55-4

Sifat fisik utama Nilai Kondisi
Berat molekul 988.19 -
pKa (diprediksi) 7,87 ± 0,43 Sebagian besar suhu asam: 25 ° C

Nama dan pengenal lainnya

Senyum kanonik

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 = C6) CC = C (OC) C = C7) N (C (C) C) C (C) C.

Senyum isomer

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) (c4) (o1) n2c = 3c (n = c2) N = CN3) (C5 = CC = C (OC) C = C5) (C6 = CC = C (OC) C = C6) C7 = CC = CC = C7

Inci

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

Kunci Inchi

Ffxhncnhasxct-rfmfgjhusa-n

1 nama lain untuk zat ini

Adenosine,N-benzoyl -5 ′ -O-[BIS (4-methoxyphenyl) phenylmethyl] -2 ′-O- [(1,1-dimethylethyl) dimethylsilyl]-, 3 ′- [2-cyanoethyl bis (1- methylethyl) fosforamidit] (9ci)

Spektrum eksperimental

Spektrum tersedia
Massa

Prediksi Properties

Properti tersedia
Biologis
Kimia
Lipinski
Terkait struktur

Biologis

Milik Nilai Kondisi Sumber
Faktor biokonsentrasi 5.50 x 105 pH 1; Temp: 25 ° C. (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 2; Temp: 25 ° C. (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 3; Temp: 25 ° C. (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 4; Temp: 25 ° C. (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 5; Temp: 25 ° C. (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 6; Temp: 25 ° C. (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 7; Temp: 25 ° C. (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 8; Temp: 25 ° C. (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 9; Temp: 25 ° C. (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 10; Temp: 25 ° C. (1) ACD

(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)

Kimia

Milik Nilai Kondisi Sumber
Koc 61500 pH 1; Temp: 25 ° C. (1) ACD
Koc 1.64 x 106 pH 2; Temp: 25 ° C. (1) ACD
Koc 1,00 x 107 pH 3; Temp: 25 ° C. (1) ACD
Koc 1,00 x 107 pH 4; Temp: 25 ° C. (1) ACD
Koc 1,00 x 107 pH 5; Temp: 25 ° C. (1) ACD
Koc 1,00 x 107 pH 6; Temp: 25 ° C. (1) ACD
Koc 1,00 x 107 pH 7; Temp: 25 ° C. (1) ACD
Koc 1,00 x 107 pH 8; Temp: 25 ° C. (1) ACD
Koc 3.20 x 106 pH 9; Temp: 25 ° C. (1) ACD

 

Milik Nilai Kondisi Sumber
Koc 9.24 x 105 pH 10; Temp: 25 ° C. (1) ACD
logd 8.81 pH 1; Temp: 25 ° C. (1) ACD
logd 10.24 pH 2; Temp: 25 ° C. (1) ACD
logd 11.24 pH 3; Temp: 25 ° C. (1) ACD
logd 11.73 pH 4; Temp: 25 ° C. (1) ACD
logd 11.83 pH 5; Temp: 25 ° C. (1) ACD
logd 11.83 pH 6; Temp: 25 ° C. (1) ACD
logd 11.75 pH 7; Temp: 25 ° C. (1) ACD
logd 11.31 pH 8; Temp: 25 ° C. (1) ACD
logd 10.53 pH 9; Temp: 25 ° C. (1) ACD
logd 9.99 pH 10; Temp: 25 ° C. (1) ACD
logp 11.845 ± 0,715 Temp: 25 ° C. (1) ACD
Kelarutan intrinsik massa 1.2 x 10-5 g/L Temp: 25 ° C. (1) ACD
Kelarutan massal 3,5 x 10-3 g/L pH 1; Temp: 25 ° C. (1) ACD
Kelarutan massal 1.1 x 10-4 g/L pH 2; Temp: 25 ° C. (1) ACD
Kelarutan massal 9.9 x 10-6 g/l pH 3; Temp: 25 ° C. (1) ACD
Kelarutan massal 3.4 x 10-6 g/L pH 4; Temp: 25 ° C. (1) ACD
Kelarutan massal 2,7 x 10-6 g/L pH 5; Temp: 25 ° C. (1) ACD
Kelarutan massal 2,7 x 10-6 g/L pH 6; Temp: 25 ° C. (1) ACD
Kelarutan massal 3.2 x 10-6 g/L pH 7; Temp: 25 ° C. (1) ACD
Kelarutan massal 8,9 x 10-6 g/L pH 8; Temp: 25 ° C. (1) ACD
Kelarutan massal 6.3 x 10-5 g/L pH 9; Temp: 25 ° C. (1) ACD
Kelarutan massal 4.2 x 10-4 g/l pH 10; Temp: 25 ° C. (1) ACD
Kelarutan massal 3.2 x 10-6 g/L Air PH 7.00 yang tidak terikat; Temp: 25 ° C. (1) ACD
Kelarutan intrinsik molar 1,2 x 10-8 mol/L Temp: 25 ° C. (1) ACD
Kelarutan molar 3,5 x 10-6 mol/L pH 1; Temp: 25 ° C. (1) ACD
Kelarutan molar 1.1 x 10-7 mol/L pH 2; Temp: 25 ° C. (1) ACD
Kelarutan molar 1,0 x 10-8 mol/L pH 3; Temp: 25 ° C. (1) ACD
Kelarutan molar 3.4 x 10-9 mol/L pH 4; Temp: 25 ° C. (1) ACD
Kelarutan molar 2,7 x 10-9 mol/L pH 5; Temp: 25 ° C. (1) ACD
Kelarutan molar 2,7 x 10-9 mol/L pH 6; Temp: 25 ° C. (1) ACD
Kelarutan molar 3.2 x 10-9 mol/L pH 7; Temp: 25 ° C. (1) ACD

 

Milik Nilai Kondisi Sumber
Kelarutan molar 9.0 x 10-9 mol/L pH 8; Temp: 25 ° C. (1) ACD
Kelarutan molar 6.4 x 10-8 mol/L pH 9; Temp: 25 ° C. (1) ACD
Kelarutan molar 4.2 x 10-7 mol/L pH 10; Temp: 25 ° C. (1) ACD
Kelarutan molar 3.2 x 10-9 mol/L Air PH 7.00 yang tidak terikat; Temp: 25 ° C. (1) ACD
Berat molekul 988.19
PKA 7,87 ± 0,43 Sebagian besar suhu asam: 25 ° C (1) ACD
PKA 3,45 ± 0,70 Paling Basa Temp: 25 ° C (1) ACD

(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)

Lipinski

Milik Nilai Kondisi Sumber
Ikatan yang dapat diputar secara bebas 21   (1) ACD
H akseptor 15   (1) ACD
H donor 1   (1) ACD
H donor/jumlah akseptor 16   (1) ACD
logp 11.845 ± 0,715 Temp: 25 ° C. (1) ACD
Berat molekul 988.19    

Dihitung menggunakan

Milik Nilai Sumber Kondisi
Area Permukaan Kutub 178 A2 (1) ACD

Terkait struktur

(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)

Perangkat Lunak Pengembangan Kimia Tingkat Lanjut (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)

Spectra yang diprediksi

Spektrum tersedia
1 h nmr
13 C NMR


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