![C42H52N5O9P Cytidine, N-acetyl-5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-O- methyl-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Cytidine, N-acetyl-5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-O- methyl-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI) Hoofdafbeelding](https://www.csnvchem.com/uploads/C42H52N5O9P-Cytidine.png)
C42H52N5O9P Cytidine, N-acetyl-5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-O- methyl-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)
CAS-registratienummer
199593-09-4
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Moleculair gewicht | 801.87 | - |
| pKa (voorspeld) | 10,18±0,20 | Meest zure temperatuur: 25 °C |
Canonieke 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
Isomere GLIMLACHEN
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-sleutel
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Andere naam voor deze stof
Cytidine,N-acetyl-5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′ -O-methyl-, 3′-[2-cyaanethylbis(1-methylethyl)fosforamidiet] (9Cl)
Beschikbare eigendommen
Biologisch
Chemisch
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 4.77 | pH 1; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 50.1 | pH 2; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 2190 | pH 3; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 21700 | pH 4; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 35700 | pH 5; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 37800 | pH 6; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 37900 | pH 7; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 37300 | pH 8; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 31400 | pH 9; temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 12300 | pH 10; temperatuur: 25 °C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendomswaarde Conditie Bron |
| 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 |
| Eigendom | Waarde | Voorwaarde | Bron |
| logD | 6.09 | pH 4; temperatuur: 25 °C | (1) ACD |
| logD | 6.30 | pH 5; temperatuur: 25 °C | (1) ACD |
| logD | 6.33 | pH 6; temperatuur: 25 °C | (1) ACD |
| logD | 6.33 | pH 7; temperatuur: 25 °C | (1) ACD |
| logD | 6.32 | pH 8; temperatuur: 25 °C | (1) ACD |
| logD | 6.25 | pH 9; temperatuur: 25 °C | (1) ACD |
| logD | 5,84 | pH 10; temperatuur: 25 °C | (1) ACD |
| logP | 6,329±0,771 | Temperatuur: 25 °C | (1) ACD |
| Massa intrinsieke oplosbaarheid | 1,8 x 10-4 g/L | Temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 1,4 g/L | pH 1; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 0,14 g/L | pH 2; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,1 x 10-3 g/L | pH 3; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 3,2 x 10-4 g/L | pH 4; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 1,9 x 10-4 g/L | pH 5; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 1,8 x 10-4 g/L | pH 6; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 1,8 x 10-4 g/L | pH 7; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 1,8 x 10-4 g/L | pH 8; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 2,2 x 10-4 g/L | pH 9; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 5,6 x 10-4 g/L | pH 10; temperatuur: 25 °C | (1) ACD |
| Massaoplosbaarheid | 1,8 x 10-4 g/L | Ongebufferd water pH 7,00; temperatuur: 25 °C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 2,3 x 10-7 mol/L | Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,8 x 10-3 mol/L | pH 1; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,7 x 10-4 mol/L | pH 2; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,9 x 10-6 mol/L | pH 3; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 4,0 x 10-7 mol/L | pH 4; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,4 x 10-7 mol/L | pH 5; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,3 x 10-7 mol/L | pH 6; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,3 x 10-7 mol/L | pH 7; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,3 x 10-7 mol/L | pH 8; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,8 x 10-7 mol/L | pH 9; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 7,0 x 10-7 mol/L | pH 10; temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,3 x 10-7 mol/L | Ongebufferd water pH 7,00; temperatuur: 25 °C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Moleculair gewicht | 801.87 | ||
| pKa | 10,18±0,20 | Meest zure temperatuur: 25 °C | (1) ACD |
| pKa | 3,57±0,20 | Meest basale temperatuur: 25 °C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare obligaties | 18 | (1) ACD | |
| H-acceptanten | 14 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptant Som | 15 | (1) ACD | |
| logP | 6,329±0,771 | Temperatuur: 25 °C | (1) ACD |
| Moleculair gewicht | 801.87 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Conditiebron |
| Polair oppervlak | 167 A2 | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H NMR
13C NMR
![C45H56N7O9P Guanosine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl) fosforamidiet] (ACI)](https://www.csnvchem.com/uploads/C45H56N7O9P-300x300.png)
![C44H53FN7O8 Guanosine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′ – fluor-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)](https://www.csnvchem.com/uploads/C44H53FN7O8-300x300.png)
![C41H49FN5O8P Cytidine, N-acetyl-5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′ – deoxy-2′-fluoro-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)](https://www.csnvchem.com/uploads/C41H49FN5O8P-Cytidine-300x300.png)
![C39H46FN4O8P Uridine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-deoxy-2′ – fluor-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)](https://www.csnvchem.com/uploads/C39H46FN4O8P-Uridine-300x300.png)
![C40H49N4O9P Uridine, 5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′-O-methyl-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI)](https://www.csnvchem.com/uploads/C40H49N4O9P-Uridine-300x300.png)
![C50H58N7O9P Adenosine, N-benzoyl-5′-O- [bis(4-methoxyfenyl)fenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl) fosforamidiet] (ACI)](https://www.csnvchem.com/uploads/C50H58N7O9P-Adenosine-300x300.png)