C42H52N5O9P Cytidine, N-acetyl-5′ -O. ACI)
CAS Subcriptio Number
199593-09-4
| Key Physical Properties | Precium | Conditio |
| M. Pondus | 801.87 | - |
| pKa (Predicta) | 10.18±0.20 | Most acidic Temp: 25 °C |
CANONICI SMILES
N#CCCOP(OC1C(OC(N2C=CC(=NC2=O)NC(=O)C)C1OC)COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5 =CC=C(OC)C=C5)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)N2C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4 )C5=CC=CC=C5
InChI'
InChI= 1S/C42H52N5O9P/c1-28(2)47(29(3)4)57(54-26-12-24-43)56-38-36(55-40(39(38)52-8) 46-25-23-37(44-30(5)48)45-41(46)49)27-53-42(31-13-10-9-11-14-31,32-15-19- 34(50-6)20-16-32)33-17-21-35(51-7)22-18-33/h9-11,13-23,25,28-29,36,38-40H; 12,26-27H2,1-8H3,(H,44,45,48,49)/t36-,38-,39-,40-,57?/m1/s1
InChI Key
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Alii nomen huic substantiae
Cytidine,N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl) phosphoramidite] (9CI)
Properties praesto
Biological
Chemical
Lipinski
Structure Related
| Property | Precium | Conditio | Source |
| Bioconcentration Factor | 4.77 | pH 1;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 50.1 | pH 2;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 2190 | pH 3;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 21700 | pH 4;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 35700 | pH 5;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 37800 | pH 6;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 37900 | pH 7;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 37300 | pH 8;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 31400 | pH 9;Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 12300 | pH 10;Temp: 25 °C | (1) ACD |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Res eae conditione Source |
| Koc 8.29 pH 1;Temp: 25 °C (1) ACD |
| Koc 87.1 pH 2;Temp: 25 °C (1) ACD |
| Koc 3800 pH 3;Temp: 25 °C (1) ACD |
| Koc 37700 pH 4;Temp: 25 °C (1) ACD |
| Koc 62000 pH 5;Temp: 25 °C (1) ACD |
| Koc 65700 pH 6;Temp: 25 °C (1) ACD |
| Koc 65900 pH 7;Temp: 25 °C (1) ACD |
| Koc 64700 pH 8;Temp: 25 °C (1) ACD |
| Koc 54500 pH 9;Temp: 25 °C (1) ACD |
| Koc 21400 pH 10;Temp: 25 °C (1) ACD |
| logD 2.43 pH 1;Temp: 25 °C (1) ACD |
| logD 3.45 pH 2;Temp: 25 °C (1) ACD |
| logD 5.09 pH 3;Temp: 25 °C (1) ACD |
| Property | Precium | Conditio | Source |
| logD | 6.09 | pH 4;Temp: 25 °C | (1) ACD |
| logD | 6.30 | pH 5;Temp: 25 °C | (1) ACD |
| logD | 6.33 | pH 6;Temp: 25 °C | (1) ACD |
| logD | 6.33 | pH 7;Temp: 25 °C | (1) ACD |
| logD | 6.32 | pH 8;Temp: 25 °C | (1) ACD |
| logD | 6.25 | pH 9;Temp: 25 °C | (1) ACD |
| logD | 5.84 | pH 10;Temp: 25 °C | (1) ACD |
| logP | 6.329±0.771 | Temp: 25 °C | (1) ACD |
| Missa Solubilitas intrinseca | 1.8 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 1.4 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 0.14 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 3.1 x 10-3 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 3.2 x 10-4 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 1.9 x 10-4 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 1.8 x 10-4 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 1.8 x 10-4 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 1.8 x 10-4 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 2.2 x 10-4 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 5.6 x 10-4 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Missa Solubilitas | 1.8 x 10-4 g/L | Aquam gratuitam pH 7.00;Temp: 25 °C | (1) ACD |
| Molares Intrinsicas Solubility | 2.3 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.8 x 10-3 mol/L | pH 1;Temp: 25 °C | (1) ACD |
| Molares Solubility | 1.7 x 10-4 mol/L | pH 2;Temp: 25 °C | (1) ACD |
| Molares Solubility | 3.9 x 10-6 mol/L | pH 3;Temp: 25 °C | (1) ACD |
| Molares Solubility | 4.0 x 10-7 mol/L | pH 4;Temp: 25 °C | (1) ACD |
| Molares Solubility | 2.4 x 10-7 mol/L | pH 5;Temp: 25 °C | (1) ACD |
| Molares Solubility | 2.3 x 10-7 mol/L | pH 6;Temp: 25 °C | (1) ACD |
| Molares Solubility | 2.3 x 10-7 mol/L | pH 7;Temp: 25 °C | (1) ACD |
| Molares Solubility | 2.3 x 10-7 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molares Solubility | 2.8 x 10-7 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Molares Solubility | 7.0 x 10-7 mol/L | pH 10;Temp: 25 °C | (1) ACD |
| Molares Solubility | 2.3 x 10-7 mol/L | Aquam gratuitam pH 7.00;Temp: 25 °C | (1) ACD |
| Property | Precium | Conditio | Source |
| M. Pondus | 801.87 | ||
| pKa | 10.18±0.20 | Most acidic Temp: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Precium | Conditio | Source |
| Sponte rotatable vincula | 18 | (1) ACD | |
| H. Acceptores | 14 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 15 | (1) ACD | |
| logP | 6.329±0.771 | Temp: 25 °C | (1) ACD |
| M. Pondus | 801.87 |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Property | Precium | Conditio Source |
| Superficies Polar Area | 167 A2 | (1) ACD |
(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto
1H NMR
13C NMR
![C47H60N7O10P Guanosine, 5′ -O. , N-bis (1-methylethyl) phosphoramidite] (ACI)](https://www.csnvchem.com/uploads/C47H60N7O10P-Guanosine-300x300.png)
![C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ - [2-cyanoethyl N, N-bis phosphoramidite (1-methylethyl) phosphoramidite]](https://www.csnvchem.com/uploads/C50H60N5O10P-Cytidine-300x300.png)
![C40H49N4O9P Uridine, 5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-methyl-, 3′ - [2-cyanoethyl N, N-bis(1-methylethyl) phosphoramidite] (ACI)](https://www.csnvchem.com/uploads/C40H49N4O9P-Uridine-300x300.png)
![C47H51FN7O7P Adenosine, N-benzoyl-5′ -O. phosphor amidite] (ACI)](https://www.csnvchem.com/uploads/C47H51FN7O7P-Adenosine-300x300.png)
![C41H49FN5O8P Cytidine, N-acetyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ - deoxy-2′ -fluoro-, 3′ - [2-cyanoethyl N, N-bis(1-methylethyl) phosphor amidite] (ACI)](https://www.csnvchem.com/uploads/C41H49FN5O8P-Cytidine-300x300.png)
![C48H54N7O8P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ - O-methyl-, 3′ - [2-cyanoethyl N, N-bis(1-methylethyl) phosphori amidite] (ACI)](https://www.csnvchem.com/uploads/C48H54N7O8P-300x300.png)