C39H46FN4O8P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI )

umkhiqizo

C39H46FN4O8P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite] (ACI )

Ulwazi Oluyisisekelo:


Imininingwane Yomkhiqizo

Omaka bomkhiqizo

Imininingwane Yezidakamizwa

Inombolo Yokubhalisa ye-CAS

146954-75-8

Izici Zomzimba Eziyinhloko Inani Isimo
Isisindo samangqamuzana 748.78 -
pKa (Kubikezelwe) 9.39±0.10 Izinga Le-Acidic Elikhulu: 25 °C

Amanye Amagama Nezihlonzi

I-Canonical SMILES

N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C=CC(= O)NC5=O)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](F)[C@@ H](O1)N2C(=O)NC(=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C= C4)C5=CC=CC =C5

I-InChI

I-InChI= 1S/C39H46FN4O8P/c1-26(2)44(27(3)4)53(50-24-10-22-41)52-36-33(51-37(35(36)40)43- 23-21-34(45)42-38(43)46)25-49-39(28-11 -8-7-9-12-28,29-13-17-31(47-5)18- 14-29)30-15-19-32(48-6)20-16-30/h7-9,11-21,23,26-27,33,35-37H,10,24-25H2,1- 6H3,(H,42,45,46)/t3 3-,35-,36-,37-,53?/m1/s1

Ukhiye we-InchI

HQHQPAYRJJMYQX-DJTPZYMWSA-N

1 Elinye Igama lale nto

Uridine, 5′-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphoramidite] (9CI)

Izakhiwo ezitholakalayo
I-Biological
Amakhemikhali
Lipinski
Okuhlobene Nesakhiwo

I-Biological

Impahla Inani Isimo Umthombo
I-Bioconcentration Factor 457 i-pH 1; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 3690 pH 2; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 27700 i-pH 3; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 82900 i-pH 4; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.04 x 105 pH 5; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.06 x 105 pH 6; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.06 x 105 pH 7; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 1.02 x 105 pH 8; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 76200 pH 9; Izinga lokushisa: 25 °C (1) ACD
I-Bioconcentration Factor 22000 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

Umthombo Wesimo Sendawo Yenani
I-Koc 592 pH 1; Izinga lokushisa: 25 °C (1) ACD
I-Koc 4790 pH 2; Izinga lokushisa: 25 °C (1) ACD
I-Koc 36000 pH 3; Izinga lokushisa: 25 °C (1) ACD
I-Koc 1.07 x 105 pH 4; Izinga lokushisa: 25 °C (1) ACD
I-Koc 1.34 x 105 pH 5; Izinga lokushisa: 25 °C (1) ACD
I-Koc 1.38 x 105 pH 6; Izinga lokushisa: 25 °C (1) ACD
I-Koc 1.37 x 105 pH 7; Izinga lokushisa: 25 °C (1) ACD
I-Koc 1.33 x 105 pH 8; Izinga lokushisa: 25 °C (1) ACD
I-Koc 98800 pH 9; Izinga lokushisa: 25 °C (1) ACD
I-Koc 28600 pH 10; Izinga lokushisa: 25 °C (1) ACD
logD 4.55 pH 1; Izinga lokushisa: 25 °C (1) ACD
logD 5.46 pH 2; Izinga lokushisa: 25 °C (1) ACD
logD 6.33 pH 3; Izinga lokushisa: 25 °C (1) ACD

 

Impahla Inani Isimo Umthombo
logD 6.81 i-pH 4; Izinga lokushisa: 25 °C (1) ACD
logD 6.91 pH 5; Izinga lokushisa: 25 °C (1) ACD
logD 6.92 pH 6; Izinga lokushisa: 25 °C (1) ACD
logD 6.92 pH 7; Izinga lokushisa: 25 °C (1) ACD
logD 6.90 pH 8; Izinga lokushisa: 25 °C (1) ACD
logD 6.77 pH 9; Izinga lokushisa: 25 °C (1) ACD
logD 6.23 pH 10; Izinga lokushisa: 25 °C (1) ACD
logP 6.918±0.641 Izinga lokushisa: 25 °C (1) ACD
I-Mass Intrinsic Solubility 2.2 x 10-5 g/L Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 5.1 x 10-3 g/L i-pH 1; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 6.3 x 10-4 g/L pH 2; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 8.2 x 10-5 g/L i-pH 3; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 2.8 x 10-5 g/L i-pH 4; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 2.2 x 10-5 g/L pH 5; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 2.2 x 10-5 g/L pH 6; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 2.2 x 10-5 g/L pH 7; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 2.2 x 10-5 g/L pH 8; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 3.0 x 10-5 g/L pH 9; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 1.0 x 10-4 g/L pH 10; Izinga lokushisa: 25 °C (1) ACD
I-Mass Solubility 2.2 x 10-5 g/L Amanzi Angavinjelwe pH 7.00; Izinga lokushisa: 25 °C (1) ACD
I-Molar Intrinsic Solubility 2.9 x 10-8 mol/L Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 6.8 x 10-6 mol/L i-pH 1; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 8.4 x 10-7 mol/L pH 2; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 1.1 x 10-7 mol/L i-pH 3; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 3.7 x 10-8 mol/L i-pH 4; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 3.0 x 10-8 mol/L pH 5; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 2.9 x 10-8 mol/L pH 6; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 2.9 x 10-8 mol/L pH 7; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 3.0 x 10-8 mol/L pH 8; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 4.0 x 10-8 mol/L pH 9; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 1.4 x 10-7 mol/L pH 10; Izinga lokushisa: 25 °C (1) ACD
I-Molar Solubility 2.9 x 10-8 mol/L Amanzi Angavinjelwe pH 7.00; Izinga lokushisa: 25 °C (1) ACD

 

Impahla Inani Isimo Umthombo
Isisindo samangqamuzana 748.78    
pKa 9.39±0.10 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)

Lipinski

Impahla Inani Isimo Umthombo
Amabhondi Ashintshashintshayo Ngokukhululekile 17   (1) ACD
H Abamukelayo 12   (1) ACD
H Abanikeli 1   (1) ACD
H Isamba Somnikeli/Umamukeli 13   (1) ACD
logP 6.918±0.641 Izinga lokushisa: 25 °C (1) ACD
Isisindo samangqamuzana 748.78    

(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 145 A2 (1) ACD

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


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