CAS Registry Number
251647-53-7
H302
| Key Physical Properties | Value | Condition |
| Molecular Weight | 932.01 | - |
| pKa (Predicted) | 7.87±0.43 | Most Acidic Temp: 25 °C |
Canonical SMILES
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OCCOC)COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC) C=C7)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)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/C50H58N7O9P/c1-34(2)57(35(3)4)67(64-28-14-27-51)66-44-42(31-63-50(37-17-12-9-13-18-37,38-19-23-40(60-6)24-20-38)3 9-21-25-41(61-7)26-22-39)65-49(45(44)62-30-29-59-5)56-33-54-43-46(52-32-53-47(43)56)55-48(58)36-15-10-8-11-16-36/h8-13,15-26, 32-35,42,44-45,49H,14,28-31H2,1-7H3,(H,52,53,55,58)/t42-,44-,45-,49-,67?/m1/s1
InChI Key
VPBYBQBHLYRLHG-HDMAWCRFSA-N
16 Other Names for this Substance
Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)-, 3′ - [2-cyanoethyl bis(1-methylethyl)
phosphoramidite] (9CI); 16: PN: US20030211606 PAGE: 19 claimed sequence; 16: PN: US20030212017 PAGE: 20 claimed sequence; 17: PN: US20040005569 PAGE: 22 claimed sequence; 19: PN: US20040006030 PAGE: 23 claimed sequence; 19: PN: US20040014047
PAGE: 21 claimed sequence; 19: PN: US20040014049 PAGE: 21 claimed sequence; 20: PN: US20040005570 PAGE: 20 claimed
sequence; 20: PN: US20040014048 PAGE: 21 claimed sequence; 20: PN: US20040014050 PAGE: 20 claimed sequence; 21: PN: U
S20040005565 PAGE: 17- 22 claimed sequence; 21: PN: US20040014051 PAGE: 23 claimed sequence; 22: PN: US20040014699 PAGE: 20 claimed sequence; 23: PN: US20040006029 PAGE: 23 claimed sequence; 23: PN: WO03106645 PAGE: 73 claimed sequence; 94: P N: US20040005707 PAGE: 20 claimed sequence
Spectra available
1 H NMR
13 C NMR
Hetero NMR
Properties available
Biological
Chemical
Lipinski
Structure Related
| Property | Value | Condition | Source |
| Bioconcentration Factor | 2680 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 71500 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 7.21 x 105 | 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 | 8.48 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.39 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 40300 | 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 | 1360 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 36300 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 3.66 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 1.13 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 1.42 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 1.42 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 1.17 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 4.30 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 70800 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 20500 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 5.77 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 7.20 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 8.20 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 8.69 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 8.79 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 8.79 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 8.71 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 8.27 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 7.49 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 6.95 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 8.803±0.766 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 5.4 x 10-5 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 0.051 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.9 x 10-3 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.9 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.0 x 10-5 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.8 x 10-5 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.8 x 10-5 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.8 x 10-5 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.6 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 9.3 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 3.6 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.7 x 10-5 g/L | Unbuffered Water pH 6.97; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 5.8 x 10-8 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.5 x 10-5 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.0 x 10-6 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 2.0 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.4 x 10-8 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.1 x 10-8 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 5.1 x 10-8 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.2 x 10-8 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.0 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.9 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 6.1 x 10-8 mol/L | Unbuffered Water pH 6.97; Temp: 25 °C | (1) ACD |
| Molecular Weight | 932.01 | ||
| 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 | 22 | (1) ACD | |
| H Acceptors | 16 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 17 | (1) ACD | |
| logP | 8.803±0.766 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 932.01 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Value | Condition Source |
| Polar Surface Area | 187 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 |