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

produk

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

Inpormasi Dasar:


Rincian produk

Tag produk

Rincian Zat

Nomer pendaptaran CAS

251647-55-9

H302

Sipat fisik konci Nilai Kaayaan
Beurat Molekul 914,00 -
pKa (diprediksi) 9.16±0.20 Suhu Paling Asam: 25 °C

Ngaran séjén sarta Identifiers

SMILES Canonical

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

InChI

InChI= 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- 14-11-10-12-15-33,34-16-20-36(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

InChI Key

LADCDGNEBIQAAU-SBCRAQIVSA-N

17 Ngaran séjén pikeun Zat ieu

Guanosin, 5'-O- [bis(4-metoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-N-(2-métil-1-oxopropyl)-, 3′ - [2-sianoétil bis(1- métilétil)fosforamidit] (9CI);17: PN: US20030212017 kaca: 20 ngaku runtuyan;18: PN: US20030211606 KACA: 20

runtuyan ngaku;19: PN: US20040005569 kaca: 22 urutan ngaku;21: PN: US20040006030 kaca: 23 ngaku runtuyan;21: PN: US20040014047 kaca: 21 ngaku runtuyan;21: PN: US20040014049 kaca: 21 ngaku runtuyan;22: PN: US20030198965 PAG

E: 20 ngaku runtuyan;22: PN: US20040005570 kaca: 21 ngaku runtuyan;22: PN: US20040014048 kaca: 21 ngaku runtuyan;

22: PN: US20040014050 kaca: 21 ngaku runtuyan;23: PN: US20040005565 kaca: 17- 22 urutan ngaku;23: PN: US20040

014051 kaca: 23 ngaku runtuyan;24: PN: US20040014699 kaca: 21 ngaku runtuyan;25: PN: US20040006029 kaca: 23 urutan ngaku;25: PN: WO03106645 kaca: 73 ngaku runtuyan;96: PN: US20040005707 HALAMAN: 21 urutan ngaku

Spéktra ékspérimén

Spéktra sadia
13 C NMR
Hétéro NMR

Pasipatan diprediksi

Pasipatan sadia
Biologis
Kimia
Lipinski
Struktur Patali

Biologis

Harta Nilai Kaayaan 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) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kimia

Harta Nilai Kaayaan 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

 

Harta Nilai Kaayaan 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
Kalarutan Intrinsik Massa 4,4 x 10-4 g/L Suhu: 25 °C (1) ACD
Massa kaleyuran 0,34 g/L pH 1;Suhu: 25 °C (1) ACD
Massa kaleyuran 0,016 g/L pH 2;Suhu: 25 °C (1) ACD
Massa kaleyuran 1,7 x 10-3 g/L pH 3;Suhu: 25 °C (1) ACD
Massa kaleyuran 5,7 x 10-4 g/L pH 4;Suhu: 25 °C (1) ACD
Massa kaleyuran 4,6 x 10-4 g/L pH 5;Suhu: 25 °C (1) ACD
Massa kaleyuran 4,4 x 10-4 g/L pH 6;Suhu: 25 °C (1) ACD
Massa kaleyuran 4,5 x 10-4 g/L pH 7;Suhu: 25 °C (1) ACD
Massa kaleyuran 4,9 x 10-4 g/L pH 8;Suhu: 25 °C (1) ACD
Massa kaleyuran 1,0 x 10-3 g/L pH 9;Suhu: 25 °C (1) ACD
Massa kaleyuran 5,2 x 10-3 g/L pH 10;Suhu: 25 °C (1) ACD
Massa kaleyuran 4,5 x 10-4 g/L Cai Unbuffered pH 6,99;Suhu: 25 °C (1) ACD
Kalarutan Intrinsik Molar 4,8 x 10-7 mol / L Suhu: 25 °C (1) ACD
Kalarutan molar 3,7 x 10-4 mol / L pH 1;Suhu: 25 °C (1) ACD
Kalarutan molar 1,7 x 10-5 mol / L pH 2;Suhu: 25 °C (1) ACD
Kalarutan molar 1,9 x 10-6 mol / L pH 3;Suhu: 25 °C (1) ACD

 

Harta Nilai Kaayaan Sumber
Kalarutan molar 6,2 x 10-7 mol/L pH 4;Suhu: 25 °C (1) ACD
Kalarutan molar 5,0 x 10-7 mol / L pH 5;Suhu: 25 °C (1) ACD
Kalarutan molar 4,8 x 10-7 mol / L pH 6;Suhu: 25 °C (1) ACD
Kalarutan molar 4,9 x 10-7 mol / L pH 7;Suhu: 25 °C (1) ACD
Kalarutan molar 5,4 x 10-7 mol / L pH 8;Suhu: 25 °C (1) ACD
Kalarutan molar 1,1 x 10-6 mol / L pH 9;Suhu: 25 °C (1) ACD
Kalarutan molar 5,7 x 10-6 mol/L pH 10;Suhu: 25 °C (1) ACD
Kalarutan molar 4,9 x 10-7 mol / L Cai Unbuffered pH 6,99;Suhu: 25 °C (1) ACD
Beurat Molekul 914,00    
pKa 9.16±0.20 Suhu Paling Asam: 25 °C (1) ACD
pKa 3,45±0,70 Suhu Dasar: 25 °C (1) ACD

(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Harta Nilai Kaayaan Sumber
Bébas Rotatable Beungkeut 22   (1) ACD
H Akséptor 17   (1) ACD
H Donor 2   (1) ACD
H Donor / Akséptor Jumlah 19   (1) ACD
logP 6,837±0,764 Suhu: 25 °C (1) ACD
Beurat Molekul 914,00    

(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Struktur Patali

Harta Nilai Sumber Kaayaan
Wewengkon Permukaan Polar 203 A2 (1) ACD

(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Diprediksi Spectra

Spéktra sadia
1 H NMR
13 C NMR

Pernyataan Hazard GHS

Sumber Pernyataan Hazard Kode
H302 Ngabahayakeun lamun ditelan Klasifikasi & Labeling Badan Kimia Éropa (ECHA).

Inventaris - Klasifikasi sareng labél anu dibéjakeun - béwara paling umum, Badan Kimia Éropa (ECHA)

Inventaris Klasifikasi & Labeling - Klasifikasi sareng panyiri dibéjakeun - béwara paling serius


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