C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)

umkhiqizo

C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)

Ulwazi Oluyisisekelo:


Imininingwane Yomkhiqizo

Omaka bomkhiqizo

Imininingwane Yezidakamizwa

Inombolo Yokubhalisa ye-CAS

110782-31-5

H335, H331, H319, H315, H311, H301+H311+H331, H301

Izici Zomzimba Eziyinhloko Inani Isimo
Isisindo samangqamuzana 887.96 -
pKa (Kubikezelwe) 7.87±0.43 Izinga Le-Acidic Elikhulu: 25 °C

Amanye Amagama Nezihlonzi

I-Canonical SMILES

N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C (OC)C=C6)C7=CC=C(OC)C=C7 )N(C(C)C)C(C)C

I-Isomeric SMILES

C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[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

I-InChI

I-InChI= 1S/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7) 54-31-52-41-44(50-30-51-45(41)54)53-46(5 6)34-15-10-8-11-16-34)29-60-48(35 -17-12-9-13-18-35,36-19-23-38(57-5)24-20-36)37-21-25-39(58-6)26-22-37/h8 -13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43- ,47-,64?/m1/s1

Ukhiye we-InchI

I-AZCGOTUYEPXHMJ-PSVHYZMASA-N

2 Amanye Amagama Alesi Sitho

I-Adenosine,N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidite] (9CI); 5′-O-(4,4′ -dimethoxytrityl)-N6-benzoyl-2′ -O-methyladenosine 3′ - (2-cyanoethylN,N- diisopropylphosphoramidite)

I-Spectra yokuhlola

I-Spectra iyatholakala
13 C NMR
I-Hetero NMR
IMisa

Izakhiwo Ezibikezelwe

Izakhiwo ezitholakalayo
I-Biological
Amakhemikhali
I-Lipinski
Okuhlobene Nesakhiwo

I-Biological

Impahla Inani Isimo Umthombo
I-Bioconcentration Factor 4050 pH 1; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.08 x 105 pH 2; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 i-pH 3; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 i-pH 4; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 5; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 6; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 7; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.00 x 106 pH 8; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 2.10 x 105 pH 9; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 60800 pH 10; Izinga lokushisa: 25 °C (1) ACD

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Amakhemikhali

Impahla Inani Isimo Umthombo
Koc 1830 pH 1; Izinga lokushisa: 25 °C (1) ACD
Koc 48700 pH 2; Izinga lokushisa: 25 °C (1) ACD
Koc 4.91 x 105 i-pH 3; Izinga lokushisa: 25 °C (1) ACD
Koc 1.52 x 106 i-pH 4; Izinga lokushisa: 25 °C (1) ACD
Koc 1.90 x 106 pH 5; Izinga lokushisa: 25 °C (1) ACD
Koc 1.91 x 106 pH 6; Izinga lokushisa: 25 °C (1) ACD
Koc 1.57 x 106 pH 7; Izinga lokushisa: 25 °C (1) ACD

 

Impahla Inani Isimo Umthombo
Koc 5.78 x 105 pH 8; Izinga lokushisa: 25 °C (1) ACD
Koc 95000 pH 9; Izinga lokushisa: 25 °C (1) ACD
Koc 27500 pH 10; Izinga lokushisa: 25 °C (1) ACD
logD 6.01 pH 1; Izinga lokushisa: 25 °C (1) ACD
logD 7.43 pH 2; Izinga lokushisa: 25 °C (1) ACD
logD 8.44 i-pH 3; Izinga lokushisa: 25 °C (1) ACD
logD 8.93 i-pH 4; Izinga lokushisa: 25 °C (1) ACD
logD 9.02 pH 5; Izinga lokushisa: 25 °C (1) ACD
logD 9.02 pH 6; Izinga lokushisa: 25 °C (1) ACD
logD 8.94 pH 7; Izinga lokushisa: 25 °C (1) ACD
logD 8.51 pH 8; Izinga lokushisa: 25 °C (1) ACD
logD 7.72 pH 9; Izinga lokushisa: 25 °C (1) ACD
logD 7.18 pH 10; Izinga lokushisa: 25 °C (1) ACD
logP 9.038±0.723 Izinga lokushisa: 25 °C (1) ACD
I-Mass Intrinsic Solubility 1.4 x 10-5 g/L Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 0.014 g/L pH 1; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 5.3 x 10-4 g/L pH 2; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 5.3 x 10-5 g/L i-pH 3; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.7 x 10-5 g/L i-pH 4; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.3 x 10-5 g/L pH 5; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.3 x 10-5 g/L pH 6; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.7 x 10-5 g/L pH 7; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 4.5 x 10-5 g/L pH 8; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 2.8 x 10-4 g/L pH 9; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 9.8 x 10-4 g/L pH 10; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.7 x 10-5 g/L Amanzi Angakhiqiziwe pH 6.99; Izinga lokushisa: 25 °C (1) ACD
I-Molar Intrinsic Solubility 1.6 x 10-8 mol/L Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 1.6 x 10-5 mol/L pH 1; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 6.0 x 10-7 mol/L pH 2; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 6.0 x 10-8 mol/L i-pH 3; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 1.9 x 10-8 mol/L i-pH 4; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 1.5 x 10-8 mol/L pH 5; Izinga lokushisa: 25 °C (1) ACD

 

Impahla Inani Isimo Umthombo
I-Molar Solubility 1.5 x 10-8 mol/L pH 6; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 1.9 x 10-8 mol/L pH 7; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 5.1 x 10-8 mol/L pH 8; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 3.1 x 10-7 mol/L pH 9; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 1.1 x 10-6 mol/L pH 10; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 1.9 x 10-8 mol/L Amanzi Angakhiqiziwe pH 6.99; Izinga lokushisa: 25 °C (1) ACD
Isisindo samangqamuzana 887.96    
pKa 7.87±0.43 Izinga Le-Acidic Elikhulu: 25 °C (1) ACD
pKa 3.45±0.70 Izinga Lokushisa Eziyisisekelo: 25 °C (1) ACD

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

I-Lipinski

Impahla Inani Isimo Umthombo
Amabhondi Ashintshashintshayo Ngokukhululekile 19   (1) ACD
H Abamukelayo 15   (1) ACD
H Abanikeli 1   (1) ACD
H Isamba Somnikeli/Umamukeli 16   (1) ACD
logP 9.038±0.723 Izinga lokushisa: 25 °C (1) ACD
Isisindo samangqamuzana 887.96    

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Okuhlobene Nesakhiwo

Impahla Inani Umthombo Wesimo
Indawo ye-Polar Surface 178 A2 (1) ACD

(1) Kubalwe kusetshenziswa i-Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

I-Spectra ebikezelwe

I-Spectra iyatholakala
1 H NMR
13 C NMR

Izitatimende Zengozi ye-GHS

Ikhodi Isitatimende Sengozi Umthombo
H335 Ingabangela ukucasuka kokuphefumula Uchwepheshe Ukhethiwe

 

Ikhodi Isitatimende Sengozi Umthombo
H331 Ubuthi uma uhogeliwe Uchwepheshe Ukhethiwe
H319 Ibangela ukucasuka kwamehlo okukhulu Uchwepheshe Ukhethiwe
H315 Ibangela ukucasuka kwesikhumba Uchwepheshe Ukhethiwe
H311 Ubuthi uma uthintana nesikhumba Uchwepheshe Ukhethiwe
H301+H311+H331 Inobuthi uma igwinywe, ithinta isikhumba noma ihogelwe Uchwepheshe Ukhethiwe
H301 Ubuthi uma ugwinywe Uchwepheshe Ukhethiwe

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