CAS Registry Number
251647-55-9
H302
| Key Physical Properties | Value | Condition |
| Molecular Weight | 914.00 | - |
| pKa (Predicted) | 9.16±0.20 | Most Acidic Temp: 25 °C |
Canonical SMILES
N#CCCOP(OC1C(OC(N2C= NC=3C(=O)N=C(NC(=O)C(C)C)NC32)C1OCCOC)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](OCCOC)[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/C47H60N7O10P/c1-30(2)43(55)51-46-50-42-39(44(56)52-46)49-29-53(42)45-41(60-27-26-57-7)40(64-65(62-25-13-24-48)54( 31(3)4)32(5)6)38(63-45)28-61-47(33-14-11-10-12-15-33,34-16-20-36(58-8)21-17-34)35-18-22-37(59-9)23-19-35/h10-12,14-23,29-32,38 ,40-41,45H,13,25-28H2,1-9H3,(H2,50,51,52,55,56)/t38-,40-,41-,45-,65?/m1/s1
InChI Key
LADCDGNEBIQAAU-SBCRAQIVSA-N
17 Other Names for this Substance
Guanosine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl bis(1- methylethyl)phosphoramidite] (9CI); 17: PN: US20030212017 PAGE: 20 claimed sequence; 18: PN: US20030211606 PAGE: 20
claimed sequence; 19: PN: US20040005569 PAGE: 22 claimed sequence; 21: PN: US20040006030 PAGE: 23 claimed sequence; 21: P N: US20040014047 PAGE: 21 claimed sequence; 21: PN: US20040014049 PAGE: 21 claimed sequence; 22: PN: US20030198965 PAG
E: 20 claimed sequence; 22: PN: US20040005570 PAGE: 21 claimed sequence; 22: PN: US20040014048 PAGE: 21 claimed sequence;
22: PN: US20040014050 PAGE: 21 claimed sequence; 23: PN: US20040005565 PAGE: 17- 22 claimed sequence; 23: PN: US20040
014051 PAGE: 23 claimed sequence; 24: PN: US20040014699 PAGE: 21 claimed sequence; 25: PN: US20040006029 PAGE: 23 claimed sequence; 25: PN: WO03106645 PAGE: 73 claimed sequence; 96: PN: US20040005707 PAGE: 21 claimed sequence
Spectra available
13 C NMR
Hetero NMR
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 121 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2580 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 23500 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 71800 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 89800 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 92100 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 91300 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 82500 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 42200 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 7860 | 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 | 164 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 3480 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 31700 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 96900 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 1.21 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 1.24 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1.23 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 1.11 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 56900 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 10600 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 3.95 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 5.28 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 6.24 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 6.73 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 6.82 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 6.83 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 6.83 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 6.79 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 6.50 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 5.77 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 6.837±0.764 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4.4 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.34 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.016 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-3 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.7 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.6 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.4 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.5 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.9 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.0 x 10-3 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.2 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.5 x 10-4 g/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 4.8 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.7 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-5 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.9 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 6.2 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.0 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.8 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.9 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.4 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.7 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.9 x 10-7 mol/L | Unbuffered Water pH 6.99; Temp: 25 °C | (1) ACD |
| Molecular Weight | 914.00 | ||
| 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 | 22 | (1) ACD | |
| H Acceptors | 17 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 19 | (1) ACD | |
| logP | 6.837±0.764 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 914.00 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 203 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 | |
| H302 Harmful if swallowed | European Chemical Agency (ECHA) Classification&Labelling
Inventory - Notified classification and labelling - most common notifications, European Chemical Agency (ECHA) Classification&Labelling Inventory - Notified classification and labelling - most serious notifications |