C47H51FN7O7P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) phosphor amidite] (ACI)

produkto

C47H51FN7O7P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – deoxy-2′ -fluoro-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) phosphor amidite] (ACI)

Panguna nga Impormasyon:


Detalye sa Produkto

Mga Tag sa Produkto

Detalye sa Substansya

Numero sa Rehistro sa CAS

136834-22-5

Pangunang Pisikal nga mga Kinaiya Bili kahimtang
Molekular nga Timbang 875.92 -
pKa (Gitagna) 7.87±0.43 Labing Acid nga Temp: 25 °C

Ubang Ngalan ug Identifier

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= NC=6C (= NC= NC65)NC(=O)C=7C=CC=CC7) N(C(C)C)C(C)C

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=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

Yawe sa InChI

VCCMVPDSLHFCBB-MSIRFHFKSA-N

1 Ubang Ngalan alang niini nga Substansya

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

Gitagna nga mga kabtangan

Mga kabtangan nga magamit
Biyolohikal
Kemikal
Lipinski
May Kalabutan sa Istruktura

Biyolohikal

Property Bili kahimtang Tinubdan
Bioconcentration Factor 6590 pH 1; Temperatura: 25 °C (1) ACD
Bioconcentration Factor 1.76 x 105 pH 2; Temperatura: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 3; Temperatura: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 4; Temperatura: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 5; Temperatura: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 6; Temperatura: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 7; Temperatura: 25 °C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 8; Temperatura: 25 °C (1) ACD
Bioconcentration Factor 3.43 x 105 pH 9; Temperatura: 25 °C (1) ACD
Bioconcentration Factor 99100 pH 10; Temperatura: 25 °C (1) ACD

(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Kemikal

Tinubdan sa Kondisyon sa Bili sa Property
Koc 2590 pH 1; Temp: 25 °C (1) ACD
Koc 69100 pH 2; Temp: 25 °C (1) ACD
Koc 6.96 x 105 pH 3; Temp: 25 °C (1) ACD
Koc 2.16 x 106 pH 4; Temp: 25 °C (1) ACD
Koc 2.70 x 106 pH 5; Temp: 25 °C (1) ACD
Koc 2.71 x 106 pH 6; Temp: 25 °C (1) ACD
Koc 2.23 x 106 pH 7; Temp: 25 °C (1) ACD
Koc 8.20 x 105 pH 8; Temp: 25 °C (1) ACD
Koc 1.35 x 105 pH 9; Temp: 25 °C (1) ACD
Koc 39000 pH 10; Temp: 25 °C (1) ACD
logD 6.29 pH 1; Temp: 25 °C (1) ACD
logD 7.71 pH 2; Temp: 25 °C (1) ACD

 

Property Bili kahimtang Tinubdan
logD 8.71 pH 3; Temperatura: 25 °C (1) ACD
logD 9.20 pH 4; Temperatura: 25 °C (1) ACD
logD 9.30 pH 5; Temperatura: 25 °C (1) ACD
logD 9.30 pH 6; Temperatura: 25 °C (1) ACD
logD 9.22 pH 7; Temperatura: 25 °C (1) ACD
logD 8.79 pH 8; Temperatura: 25 °C (1) ACD
logD 8.00 pH 9; Temperatura: 25 °C (1) ACD
logD 7.46 pH 10; Temperatura: 25 °C (1) ACD
logP 9.317±0.714 Temperatura: 25 °C (1) ACD
Mass Intrinsic Solubility 3.4 x 10-6 g/L Temperatura: 25 °C (1) ACD
Mass Solubility 3.6 x 10-3 g/L pH 1; Temperatura: 25 °C (1) ACD
Mass Solubility 1.3 x 10-4 g/L pH 2; Temperatura: 25 °C (1) ACD
Mass Solubility 1.3 x 10-5 g/L pH 3; Temperatura: 25 °C (1) ACD
Mass Solubility 4.3 x 10-6 g/L pH 4; Temperatura: 25 °C (1) ACD
Mass Solubility 3.4 x 10-6 g/L pH 5; Temperatura: 25 °C (1) ACD
Mass Solubility 3.4 x 10-6 g/L pH 6; Temperatura: 25 °C (1) ACD
Mass Solubility 4.1 x 10-6 g/L pH 7; Temperatura: 25 °C (1) ACD
Mass Solubility 1.1 x 10-5 g/L pH 8; Temperatura: 25 °C (1) ACD
Mass Solubility 6.9 x 10-5 g/L pH 9; Temperatura: 25 °C (1) ACD
Mass Solubility 2.5 x 10-4 g/L pH 10; Temperatura: 25 °C (1) ACD
Mass Solubility 4.1 x 10-6 g/L Walay Buffered nga Tubig pH 7.00; Temperatura: 25 °C (1) ACD
Molar Intrinsic Solubility 3.9 x 10-9 mol/L Temperatura: 25 °C (1) ACD
Molar Solubility 4.1 x 10-6 mol/L pH 1; Temperatura: 25 °C (1) ACD
Molar Solubility 1.5 x 10-7 mol/L pH 2; Temperatura: 25 °C (1) ACD
Molar Solubility 1.5 x 10-8 mol/L pH 3; Temperatura: 25 °C (1) ACD
Molar Solubility 4.9 x 10-9 mol/L pH 4; Temperatura: 25 °C (1) ACD
Molar Solubility 3.9 x 10-9 mol/L pH 5; Temperatura: 25 °C (1) ACD
Molar Solubility 3.9 x 10-9 mol/L pH 6; Temperatura: 25 °C (1) ACD
Molar Solubility 4.7 x 10-9 mol/L pH 7; Temperatura: 25 °C (1) ACD
Molar Solubility 1.3 x 10-8 mol/L pH 8; Temperatura: 25 °C (1) ACD
Molar Solubility 7.9 x 10-8 mol/L pH 9; Temperatura: 25 °C (1) ACD
Molar Solubility 2.8 x 10-7 mol/L pH 10; Temperatura: 25 °C (1) ACD

 

Property Bili kahimtang Tinubdan
Molar Solubility 4.7 x 10-9 mol/L Walay Buffered nga Tubig pH 7.00; Temperatura: 25 °C (1) ACD
Molekular nga Timbang 875.92    
pKa 7.87±0.43 Labing Acid nga Temp: 25 °C (1) ACD
pKa 3.45±0.70 Labing sukaranan nga Temp: 25 °C (1) ACD

(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Property Bili kahimtang Tinubdan
Libre nga Rotatable Bonds 18   (1) ACD
H Mga tigdawat 14   (1) ACD
H Mga Donor 1   (1) ACD
H Donor/Acceptor Sum 15   (1) ACD
logP 9.317±0.714 Temperatura: 25 °C (1) ACD
Molekular nga Timbang 875.92    

(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

May Kalabutan sa Istruktura

Property Bili Tinubdan sa Kondisyon
Polar Surface Area 169 A2 (1) ACD

(1) Kalkulado gamit ang Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)


  • Kaniadto:
  • Sunod:

  • Isulat ang imong mensahe dinhi ug ipadala kini kanamo