C47H51FN7O7P Adénosin, N-benzoil-5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) fosfat amida] (ACI)

produk

C47H51FN7O7P Adénosin, N-benzoil-5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) fosfat amida] (ACI)

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Rincian produk

Tag produk

Rincian Zat

Nomer pendaptaran CAS

136834-22-5

Sipat fisik konci Nilai kaayaan
Beurat Molekul 875.92 -
pKa (diprediksi) 7,87±0,43 Suhu Paling Asam: 25 °C

Ngaran séjén sarta Identifiers

SMILES Canonical

N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C= NC=6C (= NC= NC65)NC(=O)C=7C=CC=CC7) 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](F)[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/C47H51FN7O7P/c1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30- 52-41-43(50-29-51-44(41)54)53-45(56) )33-14-9-7-10-15-33)28-59-47(34-16-11-8-12-17-34,35-18-22-37(57) -5)23-19-35)36-20-24-38(58-6)25-21-36/h7-12,14-25,29-32,39-40,4 2,46H,13,27-28H2,1-6H3,(H,50,51,53,56)/t39-,40-,42-,46-,63?/m1/s1

InChI Key

VCCMVPDSLHFCBB-MSIRFHFKSA-N

1 Ngaran séjén pikeun Zat ieu

Adénosin,N-benzoil-5′-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphor amidite] (9CI)

Pasipatan diprediksi

Pasipatan sadia
Biologis
Kimia
Lipinski
Struktur Patali

Biologis

Harta Nilai kaayaan Sumber
Faktor Biokonsentrasi 6590 pH 1; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 1,76 x 105 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 3,43 x 105 pH 9; Suhu: 25 °C (1) ACD
Faktor Biokonsentrasi 99100 pH 10; Suhu: 25 °C (1) ACD

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

Kimia

Sumber Kaayaan Nilai Harta
Koc 2590 pH 1; Suhu: 25 °C (1) ACD
Koc 69100 pH 2; Suhu: 25 °C (1) ACD
Koc 6,96 x 105 pH 3; Suhu: 25 °C (1) ACD
Koc 2,16 x 106 pH 4; Suhu: 25 °C (1) ACD
Koc 2,70 x 106 pH 5; Suhu: 25 °C (1) ACD
Koc 2,71 x 106 pH 6; Suhu: 25 °C (1) ACD
Koc 2,23 x 106 pH 7; Suhu: 25 °C (1) ACD
Koc 8,20 x 105 pH 8; Suhu: 25 °C (1) ACD
Koc 1,35 x 105 pH 9; Suhu: 25 °C (1) ACD
Koc 39000 pH 10; Suhu: 25 °C (1) ACD
logD 6,29 pH 1; Suhu: 25 °C (1) ACD
logD 7,71 pH 2; Suhu: 25 °C (1) ACD

 

Harta Nilai kaayaan Sumber
logD 8.71 pH 3; Suhu: 25 °C (1) ACD
logD 9.20 pH 4; Suhu: 25 °C (1) ACD
logD 9.30 pH 5; Suhu: 25 °C (1) ACD
logD 9.30 pH 6; Suhu: 25 °C (1) ACD
logD 9.22 pH 7; Suhu: 25 °C (1) ACD
logD 8.79 pH 8; Suhu: 25 °C (1) ACD
logD 8.00 pH 9; Suhu: 25 °C (1) ACD
logD 7.46 pH 10; Suhu: 25 °C (1) ACD
logP 9.317±0.714 Suhu: 25 °C (1) ACD
Kalarutan Intrinsik Massa 3,4 x 10-6 g/L Suhu: 25 °C (1) ACD
Massa kaleyuran 3,6 x 10-3 g/L pH 1; Suhu: 25 °C (1) ACD
Massa kaleyuran 1,3 x 10-4 g/L pH 2; Suhu: 25 °C (1) ACD
Massa kaleyuran 1,3 x 10-5 g/L pH 3; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,3 x 10-6 g/L pH 4; Suhu: 25 °C (1) ACD
Massa kaleyuran 3,4 x 10-6 g/L pH 5; Suhu: 25 °C (1) ACD
Massa kaleyuran 3,4 x 10-6 g/L pH 6; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,1 x 10-6 g/L pH 7; Suhu: 25 °C (1) ACD
Massa kaleyuran 1,1 x 10-5 g/L pH 8; Suhu: 25 °C (1) ACD
Massa kaleyuran 6,9 x 10-5 g/L pH 9; Suhu: 25 °C (1) ACD
Massa kaleyuran 2,5 x 10-4 g/L pH 10; Suhu: 25 °C (1) ACD
Massa kaleyuran 4,1 x 10-6 g/L Cai Unbuffered pH 7,00; Suhu: 25 °C (1) ACD
Kalarutan Intrinsik Molar 3,9 x 10-9 mol / L Suhu: 25 °C (1) ACD
Kalarutan molar 4,1 x 10-6 mol / L pH 1; Suhu: 25 °C (1) ACD
Kalarutan molar 1,5 x 10-7 mol / L pH 2; Suhu: 25 °C (1) ACD
Kalarutan molar 1,5 x 10-8 mol / L pH 3; Suhu: 25 °C (1) ACD
Kalarutan molar 4,9 x 10-9 mol / L pH 4; Suhu: 25 °C (1) ACD
Kalarutan molar 3,9 x 10-9 mol / L pH 5; Suhu: 25 °C (1) ACD
Kalarutan molar 3,9 x 10-9 mol / L pH 6; Suhu: 25 °C (1) ACD
Kalarutan molar 4,7 x 10-9 mol / L pH 7; Suhu: 25 °C (1) ACD
Kalarutan molar 1,3 x 10-8 mol / L pH 8; Suhu: 25 °C (1) ACD
Kalarutan molar 7,9 x 10-8 mol/L pH 9; Suhu: 25 °C (1) ACD
Kalarutan molar 2,8 x 10-7 mol / L pH 10; Suhu: 25 °C (1) ACD

 

Harta Nilai kaayaan Sumber
Kalarutan molar 4,7 x 10-9 mol / L Cai Unbuffered pH 7,00; Suhu: 25 °C (1) ACD
Beurat Molekul 875.92    
pKa 7,87±0,43 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 18   (1) ACD
H Akséptor 14   (1) ACD
H Donor 1   (1) ACD
H Donor / Akséptor Jumlah 15   (1) ACD
logP 9.317±0.714 Suhu: 25 °C (1) ACD
Beurat Molekul 875.92    

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

Struktur Patali

Harta Nilai Sumber Kaayaan
Wewengkon Permukaan Polar 169 A2 (1) ACD

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


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