C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-methyl-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)
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 |
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 iyatholakala
13 C NMR
I-Hetero NMR
IMisa
Izakhiwo ezitholakalayo
I-Biological
Amakhemikhali
I-Lipinski
Okuhlobene Nesakhiwo
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)
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)
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)
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 iyatholakala
1 H NMR
13 C NMR
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 |