![C42H52N5O9P Cytidin, N-acetyl-5'-O- [bis(4-metoxifenyl)fenylmetyl]-2'-O-metyl-, 3' – [2-cyanoetyl N,N-bis(1-metyletyl)fosforamidit] ( ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C42H52N5O9P Cytidin, N-acetyl-5'-O- [bis(4-metoxifenyl)fenylmetyl]-2'-O-metyl-, 3' – [2-cyanoetyl N,N-bis(1-metyletyl)fosforamidit] ( ACI) Utvald bild](https://cdn.globalso.com/nvchem/C42H52N5O9P-Cytidine.png)
C42H52N5O9P Cytidin, N-acetyl-5'-O- [bis(4-metoxifenyl)fenylmetyl]-2'-O-metyl-, 3' – [2-cyanoetyl N,N-bis(1-metyletyl)fosforamidit] ( ACI)
CAS-registreringsnummer
199593-09-4
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 801,87 | - |
| pKa (förutspådd) | 10,18±0,20 | Mest sura temperatur: 25 °C |
Kanoniska LEENDE
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
Isomera LEENDE
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-nyckel
WNWUMIPFLOKTEZ-UAQIPLLRSA-N
1 Annat namn för detta ämne
Cytidin,N-acetyl-5′ -O- [bis(4-metoxifenyl)fenylmetyl]-2'-O-metyl-, 3'-[2-cyanoetylbis(1-metyletyl)fosforamidit] (9Cl)
Egenskaper tillgängliga
Biologisk
Kemisk
Lipinski
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 4,77 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 50,1 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2190 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 21700 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 35700 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 37800 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 37900 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 37300 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 31400 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 12300 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Fastighetsvärde Tillstånd Källa |
| 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 |
| Egendom | Värde | Skick | Källa |
| logD | 6.09 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 6.30 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 6,33 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 6,33 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 6,32 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 6,25 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 5,84 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 6,329±0,771 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1,8 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,4 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 0,14 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 3,1 x 10-3 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 3,2 x 10-4 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,9 x 10-4 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,8 x 10-4 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,8 x 10-4 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,8 x 10-4 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 2,2 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 5,6 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,8 x 10-4 g/L | Obuffrat vatten pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molar inre löslighet | 2,3 x 10-7 mol/L | Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,8 x 10-3 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,7 x 10-4 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 3,9 x 10-6 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 4,0 x 10-7 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,4 x 10-7 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,3 x 10-7 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,3 x 10-7 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,3 x 10-7 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,8 x 10-7 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,0 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,3 x 10-7 mol/L | Obuffrat vatten pH 7,00; Temperatur: 25 °C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Molekylvikt | 801,87 | ||
| pKa | 10,18±0,20 | Mest sura temperatur: 25 °C | (1) ACD |
| pKa | 3,57±0,20 | Mest grundläggande temperatur: 25 °C | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 18 | (1) ACD | |
| H Acceptorer | 14 | (1) ACD | |
| H Donatorer | 1 | (1) ACD | |
| H Donator/Acceptor Summa | 15 | (1) ACD | |
| logP | 6,329±0,771 | Temperatur: 25 °C | (1) ACD |
| Molekylvikt | 801,87 |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Egendom | Värde | Tillstånd Källa |
| Polar yta | 167 A2 | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tillgängliga
'H NMR
13C NMR
![C9H10N2O5 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2,3,3a,9a-tetrahydro-3-hydroxi-2-(hydroximetyl)- , (2R,3R,3aS,9aR)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C9H10N2O5-6H-Furo-300x300.png)
![C47H51FN7O7P Adenosin, N-bensoyl-5'-O- [bis(4-metoxifenyl)fenylmetyl]-2' – deoxi-2'-fluoro-, 3' – [2-cyanoetyl N,N-bis(1-metyletyl) fosforamidit] (ACI)](https://cdn.globalso.com/nvchem/C47H51FN7O7P-Adenosine-300x300.png)
![C41H49FN5O8P Cytidin, N-acetyl-5'-O- [bis(4-metoxifenyl)fenylmetyl]-2' – deoxi-2'-fluoro-, 3' – [2-cyanoetyl N,N-bis(1-metyletyl) fosforamidit] (ACI)](https://cdn.globalso.com/nvchem/C41H49FN5O8P-Cytidine-300x300.png)
![C38H49NO7 1- Pyrrolidindokansyra, 2- [[bis(4-metoxifenyl)fenylmetoxi]metyl]-4-hydroxi-λ-oxo-, (2S,4R)- (ACI)](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid-300x300.jpg)
![118 Re36H44N2O8Si Uridin, 5'-O-[bis(4-metoxifenyl)fenylmetyl]-2'-O-[(1,1-dimetyletyl)dimetylsilyl]- (9Cl, ACI)](https://cdn.globalso.com/nvchem/118-Re36H44N2O8Si-Uridine-300x300.jpg)
