C53H66N7O8PSi NO CAS: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-sianoetil N,N-bis(1-metil)fosforamidit] (ACI)

produk

C53H66N7O8PSi NO CAS: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-sianoetil N,N-bis(1-metil)fosforamidit] (ACI)

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Detail Bahan

Nomer Registry CAS

104992-55-4

Properti Fisik Kunci Nilai kahanan
Bobot Molekul 988.19 -
pKa (Prediksi) 7,87±0,43 Suhu Paling Asam: 25 °C

Jeneng Liyane lan Identifiers

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

Isomerik 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

IngChI

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

FFXHNCNNHASXCT-RFMFGJHUSA-N

1 Jeneng Liyane kanggo Zat iki

Adenosin,N-benzoil-5′-O- [bis(4-metoksifenil)fenilmetil]-2′-O- [(1,1-dimetil)dimetilsilil]-, 3′- [2-sianoetil bis(1-metiletil)fosforamidit] (9CI)

Spektrum Eksperimental

Spectra kasedhiya
Massa

Properti sing diprediksi

Properti kasedhiya
biologi
Kimia
Lipinski
Struktur Gegandhengan

biologi

Properti Nilai kahanan Sumber
Faktor biokonsentrasi 5,50 x 105 pH 1;Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 2;Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 3;Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 4;Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 5;Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 6;Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 7;Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 8;Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 9;Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 1,00 x 106 pH 10;Suhu: 25 °C (1) ACD

(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Kimia

Properti Nilai kahanan Sumber
Koc 61500 pH 1;Suhu: 25 °C (1) ACD
Koc 1,64 x 106 pH 2;Suhu: 25 °C (1) ACD
Koc 1,00 x 107 pH 3;Suhu: 25 °C (1) ACD
Koc 1,00 x 107 pH 4;Suhu: 25 °C (1) ACD
Koc 1,00 x 107 pH 5;Suhu: 25 °C (1) ACD
Koc 1,00 x 107 pH 6;Suhu: 25 °C (1) ACD
Koc 1,00 x 107 pH 7;Suhu: 25 °C (1) ACD
Koc 1,00 x 107 pH 8;Suhu: 25 °C (1) ACD
Koc 3.20 x 106 pH 9;Suhu: 25 °C (1) ACD

 

Properti Nilai kahanan Sumber
Koc 9,24 x 105 pH 10;Suhu: 25 °C (1) ACD
logD 8.81 pH 1;Suhu: 25 °C (1) ACD
logD 10.24 pH 2;Suhu: 25 °C (1) ACD
logD 11.24 pH 3;Suhu: 25 °C (1) ACD
logD 11.73 pH 4;Suhu: 25 °C (1) ACD
logD 11.83 pH 5;Suhu: 25 °C (1) ACD
logD 11.83 pH 6;Suhu: 25 °C (1) ACD
logD 11.75 pH 7;Suhu: 25 °C (1) ACD
logD 11.31 pH 8;Suhu: 25 °C (1) ACD
logD 10.53 pH 9;Suhu: 25 °C (1) ACD
logD 9.99 pH 10;Suhu: 25 °C (1) ACD
logP 11,845±0,715 Suhu: 25 °C (1) ACD
Kelarutan Intrinsik Massa 1,2 x 10-5 g/L Suhu: 25 °C (1) ACD
Kelarutan massa 3,5 x 10-3 g/L pH 1;Suhu: 25 °C (1) ACD
Kelarutan massa 1,1 x 10-4 g/L pH 2;Suhu: 25 °C (1) ACD
Kelarutan massa 9,9 x 10-6 g/L pH 3;Suhu: 25 °C (1) ACD
Kelarutan massa 3,4 x 10-6 g/L pH 4;Suhu: 25 °C (1) ACD
Kelarutan massa 2,7 x 10-6 g/L pH 5;Suhu: 25 °C (1) ACD
Kelarutan massa 2,7 x 10-6 g/L pH 6;Suhu: 25 °C (1) ACD
Kelarutan massa 3,2 x 10-6 g/L pH 7;Suhu: 25 °C (1) ACD
Kelarutan massa 8,9 x 10-6 g/L pH 8;Suhu: 25 °C (1) ACD
Kelarutan massa 6,3 x 10-5 g/L pH 9;Suhu: 25 °C (1) ACD
Kelarutan massa 4,2 x 10-4 g/L pH 10;Suhu: 25 °C (1) ACD
Kelarutan massa 3,2 x 10-6 g/L Banyu Unbuffered pH 7,00;Suhu: 25 °C (1) ACD
Kelarutan Intrinsik Molar 1,2 x 10-8 mol/L Suhu: 25 °C (1) ACD
Kelarutan molar 3,5 x 10-6 mol/L pH 1;Suhu: 25 °C (1) ACD
Kelarutan molar 1,1 x 10-7 mol / L pH 2;Suhu: 25 °C (1) ACD
Kelarutan molar 1,0 x 10-8 mol/L pH 3;Suhu: 25 °C (1) ACD
Kelarutan molar 3,4 x 10-9 mol/L pH 4;Suhu: 25 °C (1) ACD
Kelarutan molar 2,7 x 10-9 mol/L pH 5;Suhu: 25 °C (1) ACD
Kelarutan molar 2,7 x 10-9 mol/L pH 6;Suhu: 25 °C (1) ACD
Kelarutan molar 3,2 x 10-9 mol/L pH 7;Suhu: 25 °C (1) ACD

 

Properti Nilai kahanan Sumber
Kelarutan molar 9,0 x 10-9 mol/L pH 8;Suhu: 25 °C (1) ACD
Kelarutan molar 6,4 x 10-8 mol/L pH 9;Suhu: 25 °C (1) ACD
Kelarutan molar 4,2 x 10-7 mol/L pH 10;Suhu: 25 °C (1) ACD
Kelarutan molar 3,2 x 10-9 mol/L Banyu Unbuffered pH 7,00;Suhu: 25 °C (1) ACD
Bobot Molekul 988.19
pKa 7,87±0,43 Suhu Paling Asam: 25 °C (1) ACD
pKa 3.45±0.70 Suhu Paling Dasar: 25 °C (1) ACD

(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Properti Nilai kahanan Sumber
Obligasi sing bisa diputer kanthi bebas 21   (1) ACD
H. Akseptor 15   (1) ACD
H. Donor 1   (1) ACD
H Jumlah Donor / Akseptor 16   (1) ACD
logP 11,845±0,715 Suhu: 25 °C (1) ACD
Bobot Molekul 988.19    

Diwilang nganggo

Properti Nilai Sumber Kondisi
Area lumahing kutub 178 A2 (1) ACD

Struktur Gegandhengan

(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)

Spektrum sing diprediksi

Spectra kasedhiya
1 H NMR
13 C NMR


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