CAS Registry Number
150780-67-9
H303
| Key Physical Properties | Value | Condition |
| Molecular Weight | 869.94 | - |
| pKa (Predicted) | 9.16±0.20 | Most Acidic Temp: 25 °C |
N#CCCOP(OC1C(OC(N2C= NC=3C(=O)N=C(NC(=O)C(C)C)NC32)C1OC)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)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](OC)[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/C45H56N7O9P/c1-28(2)41(53)49-44-48-40-37(42(54)50-44)47-27-51(40)43-39(57-9)38(61-62(59-25-13-24-
46)52(29(3)4)30(5)6)36(60-43)26-58-45(31-14-11-10-12-15-31,32-16-20-34(55-7)21-17-32)33-18-22-35(56-8)23-19-33/h10-12,14-23,27 -30,36,38-39,43H,13,25-26H2,1-9H3,(H2,48,49,50,53,54)/t36-,38-,39-,43-,62?/m1/s1
InChI Key
IRRDHRZUOZNWDJ-MLLDKZSOSA-N
1 Other Name for this Substance
Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl bis(1-methylethyl) phosphoramidite] (9CI)
Spectra available
13 C NMR
Hetero NMR
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 183 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3890 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 35500 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.08 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.36 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.39 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.38 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.24 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 63600 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 11900 | 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 | 220 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 4680 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 42600 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 1.30 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 1.63 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 1.67 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1.65 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 1.49 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 76400 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 14200 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.19 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 5.52 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 6.48 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 6.96 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 7.06 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 7.07 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 7.07 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 7.02 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 6.73 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6.00 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 7.072±0.721 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.2 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.096 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.3 x 10-3 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.8 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.6 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.2 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.2 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.2 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.4 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.7 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.4 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.2 x 10-4 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.4 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.0 x 10-6 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.5 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 1.4 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.1 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-7 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 869.94 | ||
| 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 |
| Freely Rotatable Bonds | 19 | (1) ACD | |
| H Acceptors | 16 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 18 | (1) ACD | |
| logP | 7.072±0.721 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 869.94 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 194 A2 | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1 H NMR
13 C NMR
| Code | Hazard Statement | Source |
| H303 | May be harmful if swallowed | Expert Curated |