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- 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)
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)
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PRODUCTS DETAILS
CAS Registry Number 136834-22-5 | Key Physical Properties | Value | Condition |
| Molecular Weight | 875.92 | - |
| pKa (Predicted) | 7.87±0.43 | Most Acidic Temp: 25 °C |
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 InChI Key VCCMVPDSLHFCBB-MSIRFHFKSA-N 1 Other Name for this Substance Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl bis(1-methylethyl)phosphor amidite] (9CI)Properties available Biological Chemical Lipinski Structure Related | Property | Value | Condition | Source |
| Bioconcentration Factor | 6590 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.76 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3.43 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 99100 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) | Property Value Condition Source |
| 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 | Value | Condition | Source |
| logD | 8.71 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 9.20 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 9.30 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 9.30 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 9.22 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 8.79 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 8.00 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 7.46 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 9.317±0.714 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3.4 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-3 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.3 x 10-5 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.3 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.4 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.4 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.1 x 10-6 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.9 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.5 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.1 x 10-6 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 3.9 x 10-9 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.1 x 10-6 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.5 x 10-8 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.9 x 10-9 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.9 x 10-9 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.9 x 10-9 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.7 x 10-9 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.3 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.9 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.8 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 4.7 x 10-9 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 875.92 | | |
| pKa | 7.87±0.43 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 3.45±0.70 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) | Property | Value | Condition | Source |
| Freely Rotatable Bonds | 18 | | (1) ACD |
| H Acceptors | 14 | | (1) ACD |
| H Donors | 1 | | (1) ACD |
| H Donor/Acceptor Sum | 15 | | (1) ACD |
| logP | 9.317±0.714 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 875.92 | | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs) | Property | Value | Condition Source |
| Polar Surface Area | 169 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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