CAS Registry Number
144089-97-4
| Key Physical Properties | Value | Condition |
| Molecular Weight | 857.91 | - |
| pKa (Predicted) | 9.16±0.20 | 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(=O)N=C(NC(=O)C(C)C)NC65)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)N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)(C4=CC=C(OC)C =C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI= 1S/C44H53FN7O8P/c1-27(2)40(53)49-43-48-39-37(41(54)50-43)47-26-51(39)42-36(45)38(60-61(58-24-12-23-46)52(28(3)4)29(5) 6)35(59-42)25-57-44(30-13-10-9-11-14-30,31-15-19-33(55-7)20-16-31)32-17-21-34(56-8)22-18-32/h9-11,13-22,26-29,35-36,38,42H,12, 24-25H2,1-8H3,(H2,48,49,50,53,54)/t35-,36-,38-,42-,61?/m1/s1
InChI Key
KJFUMXZZVYMQEU-AOCJBPQJSA-N
1 Other Name for this Substance
Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -deoxy-2′ -fluoro-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl bis(1-methyl ethyl)phosphoramidite] (9CI)
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 298 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 6350 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 57800 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.76 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.21 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.26 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.24 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2.03 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.04 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 19300 | 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 312 pH 1; Temp: 25 °C (1) ACD |
| Koc 6630 pH 2; Temp: 25 °C (1) ACD |
| Koc 60400 pH 3; Temp: 25 °C (1) ACD |
| Koc 1.84 x 105 pH 4; Temp: 25 °C (1) ACD |
| Koc 2.31 x 105 pH 5; Temp: 25 °C (1) ACD |
| Koc 2.37 x 105 pH 6; Temp: 25 °C (1) ACD |
| Koc 2.35 x 105 pH 7; Temp: 25 °C (1) ACD |
| Koc 2.12 x 105 pH 8; Temp: 25 °C (1) ACD |
| Koc 1.08 x 105 pH 9; Temp: 25 °C (1) ACD |
| Koc 20200 pH 10; Temp: 25 °C (1) ACD |
| logD 4.47 pH 1; Temp: 25 °C (1) ACD |
| logD 5.80 pH 2; Temp: 25 °C (1) ACD |
| Property | Value | Condition | Source |
| logD | 6.76 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 7.24 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 7.34 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 7.35 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 7.35 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 7.30 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 7.01 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6.28 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 7.351±0.713 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3.0 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.022 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.0 x 10-3 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.2 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.9 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.1 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.0 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.0 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.3 x 10-5 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.5 x 10-5 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.5 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.0 x 10-5 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 3.5 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.6 x 10-5 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.2 x 10-6 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.5 x 10-8 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.6 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.5 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.5 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.9 x 10-8 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.6 x 10-8 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.1 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 3.5 x 10-8 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 857.91 | ||
| pKa | 9.16±0.20 | 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 |
| Polar Surface Area | 184 A2 | (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 | 15 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 17 | (1) ACD | |
| logP | 7.351±0.713 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 857.91 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)