C47H60N7O10P Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2- methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N ,N-bis (1-metiletil)fosforamidit] (ACI)

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C47H60N7O10P Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2- methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N ,N-bis (1-metiletil)fosforamidit] (ACI)

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Detail Bahan

Nomer Registry CAS

251647-55-9

H302

Properti Fisik Kunci Nilai kahanan
Bobot Molekul 914.00 -
pKa (Prediksi) 9.16±0.20 Suhu Paling Asam: 25 °C

Jeneng Liyane lan Identifiers

SMILES kanonik

N#CCCOP(OC1C(OC(N2C= NC=3C(=O)N=C(NC(=O)C(C)C)NC32)C1OCCOC)COC(C=4C=CC=CC4)(C5=CC =C(OC)C=C5)C6=CC=C(OC)C=C6) 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](OCCOC)[C@@ H](O1)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C (OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6

IngChI

IngChI= 1S/C47H60N7O10P/c1-30(2)43(55)51-46-50-42-39(44(56)52-46)49-29-53(42)45-41(60-27-26- 57-7)40(64-65(62-25-13-24-48)54( 31(3)4)32(5)6)38(63-45)28-61-47(33-14-11-10-12-15-33,34-16-20-3 6(58-8)21-17-34)35-18-22-37(59-9)23-19-35/h10-12,14-23,29-32,38 ,40-41,45H,13,25-28H2,1-9H3,(H2,50,51,52,55,56)/t38-,40-,41-,45-,65?/m1/s1

Kunci Inchi

LADCDGNEBIQAAU-SBCRAQIVSA-N

17 Jeneng Liyane kanggo Zat iki

Guanosin, 5'-O- [bis(4-metoksifenil)fenilmetil]-2′-O-(2-methoxyethyl)-N-(2-metil-1-oksopropil)-, 3′ - [2-sianoetil bis(1- metil)fosforamidit] (9CI); 17: PN: US20030212017 PAGE: 20 pratelan urutan; 18: PN: US20030211606 PAGE: 20

urutan sing diklaim; 19: PN: US20040005569 PAGE: 22 pratelan urutan; 21: PN: US20040006030 PAGE: 23 pratelan urutan; 21: PN: US20040014047 PAGE: 21 pratelan urutan; 21: PN: US20040014049 PAGE: 21 pratelan urutan; 22: PN: US20030198965 PAG

E: 20 urutan sing diklaim; 22: PN: US20040005570 PAGE: 21 pratelan urutan; 22: PN: US20040014048 PAGE: 21 pratelan urutan;

22: PN: US20040014050 PAGE: 21 pratelan urutan; 23: PN: US20040005565 PAGE: 17- 22 pratelan urutan; 23: PN: US20040

014051 PAGE: 23 pratelan urutan; 24: PN: US20040014699 PAGE: 21 pratelan urutan; 25: PN: US20040006029 PAGE: 23 pratelan urutan; 25: PN: WO03106645 PAGE: 73 pratelan urutan; 96: PN: US20040005707 PAGE: 21 urutan sing diklaim

Spektrum Eksperimental

Spectra kasedhiya
13 C NMR
Hetero NMR

Properti sing diprediksi

Properti kasedhiya
biologi
Kimia
Lipinski
Struktur Gegandhengan

biologi

Properti Nilai kahanan Sumber
Faktor biokonsentrasi 121 pH 1; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 2580 pH 2; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 23500 pH 3; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 71800 pH 4; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 89800 pH 5; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 92100 pH 6; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 91300 pH 7; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 82500 pH 8; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 42200 pH 9; Suhu: 25 °C (1) ACD
Faktor biokonsentrasi 7860 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 164 pH 1; Suhu: 25 °C (1) ACD
Koc 3480 pH 2; Suhu: 25 °C (1) ACD
Koc 31700 pH 3; Suhu: 25 °C (1) ACD
Koc 96900 pH 4; Suhu: 25 °C (1) ACD
Koc 1,21 x 105 pH 5; Suhu: 25 °C (1) ACD

 

Properti Nilai kahanan Sumber
Koc 1,24 x 105 pH 6; Suhu: 25 °C (1) ACD
Koc 1,23 x 105 pH 7; Suhu: 25 °C (1) ACD
Koc 1,11 x 105 pH 8; Suhu: 25 °C (1) ACD
Koc 56900 pH 9; Suhu: 25 °C (1) ACD
Koc 10600 pH 10; Suhu: 25 °C (1) ACD
logD 3.95 pH 1; Suhu: 25 °C (1) ACD
logD 5.28 pH 2; Suhu: 25 °C (1) ACD
logD 6.24 pH 3; Suhu: 25 °C (1) ACD
logD 6.73 pH 4; Suhu: 25 °C (1) ACD
logD 6.82 pH 5; Suhu: 25 °C (1) ACD
logD 6.83 pH 6; Suhu: 25 °C (1) ACD
logD 6.83 pH 7; Suhu: 25 °C (1) ACD
logD 6.79 pH 8; Suhu: 25 °C (1) ACD
logD 6.50 pH 9; Suhu: 25 °C (1) ACD
logD 5.77 pH 10; Suhu: 25 °C (1) ACD
logP 6,837±0,764 Suhu: 25 °C (1) ACD
Kelarutan Intrinsik Massa 4,4 x 10-4 g/L Suhu: 25 °C (1) ACD
Kelarutan massa 0,34 g/L pH 1; Suhu: 25 °C (1) ACD
Kelarutan massa 0,016 g/L pH 2; Suhu: 25 °C (1) ACD
Kelarutan massa 1,7 x 10-3 g/L pH 3; Suhu: 25 °C (1) ACD
Kelarutan massa 5,7 x 10-4 g/L pH 4; Suhu: 25 °C (1) ACD
Kelarutan massa 4,6 x 10-4 g/L pH 5; Suhu: 25 °C (1) ACD
Kelarutan massa 4,4 x 10-4 g/L pH 6; Suhu: 25 °C (1) ACD
Kelarutan massa 4,5 x 10-4 g/L pH 7; Suhu: 25 °C (1) ACD
Kelarutan massa 4,9 x 10-4 g/L pH 8; Suhu: 25 °C (1) ACD
Kelarutan massa 1,0 x 10-3 g/L pH 9; Suhu: 25 °C (1) ACD
Kelarutan massa 5,2 x 10-3 g/L pH 10; Suhu: 25 °C (1) ACD
Kelarutan massa 4,5 x 10-4 g/L Banyu Unbuffered pH 6,99; Suhu: 25 °C (1) ACD
Kelarutan Intrinsik Molar 4,8 x 10-7 mol/L Suhu: 25 °C (1) ACD
Kelarutan molar 3,7 x 10-4 mol/L pH 1; Suhu: 25 °C (1) ACD
Kelarutan molar 1,7 x 10-5 mol/L pH 2; Suhu: 25 °C (1) ACD
Kelarutan molar 1,9 x 10-6 mol/L pH 3; Suhu: 25 °C (1) ACD

 

Properti Nilai kahanan Sumber
Kelarutan molar 6,2 x 10-7 mol/L pH 4; Suhu: 25 °C (1) ACD
Kelarutan molar 5,0 x 10-7 mol/L pH 5; Suhu: 25 °C (1) ACD
Kelarutan molar 4,8 x 10-7 mol/L pH 6; Suhu: 25 °C (1) ACD
Kelarutan molar 4,9 x 10-7 mol/L pH 7; Suhu: 25 °C (1) ACD
Kelarutan molar 5,4 x 10-7 mol/L pH 8; Suhu: 25 °C (1) ACD
Kelarutan molar 1,1 x 10-6 mol/L pH 9; Suhu: 25 °C (1) ACD
Kelarutan molar 5,7 x 10-6 mol/L pH 10; Suhu: 25 °C (1) ACD
Kelarutan molar 4,9 x 10-7 mol/L Banyu Unbuffered pH 6,99; Suhu: 25 °C (1) ACD
Bobot Molekul 914.00    
pKa 9.16±0.20 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 22   (1) ACD
H. Akseptor 17   (1) ACD
H. Donor 2   (1) ACD
H Jumlah Donor / Akseptor 19   (1) ACD
logP 6,837±0,764 Suhu: 25 °C (1) ACD
Bobot Molekul 914.00    

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

Struktur Gegandhengan

Properti Nilai Sumber Kondisi
Area lumahing kutub 203 A2 (1) ACD

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

Spektrum sing diprediksi

Spectra kasedhiya
1 H NMR
13 C NMR

Pernyataan Bahaya GHS

Sumber Pernyataan Bahaya Kode
H302 Mbebayani yen ditelan Klasifikasi & Labeling Badan Kimia Eropa (ECHA).

Inventaris - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Badan Kimia Eropa (ECHA)

Inventaris Klasifikasi & Label - Klasifikasi lan label sing dilaporake - kabar sing paling serius


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