![C50H60N5O10P Cytidin, N-bensoyl-5′-O-[bis(4-metoxifenyl)fenylmetyl]-2′-O-(2-metoxietyl)-5-metyl-, 3′-[2-cyanoetyl N,N-bis(1-metyletyl)fosforamidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H60N5O10P Cytidin, N-bensoyl-5′-O-[bis(4-metoxifenyl)fenylmetyl]-2′-O-(2-metoxietyl)-5-metyl-, 3′-[2-cyanoetyl N,N-bis(1-metyletyl)fosforamidit] (ACI) Utvald bild](https://www.csnvchem.com/uploads/C50H60N5O10P-Cytidine.png)
C50H60N5O10P Cytidin, N-bensoyl-5′-O-[bis(4-metoxifenyl)fenylmetyl]-2′-O-(2-metoxietyl)-5-metyl-, 3′-[2-cyanoetyl N,N-bis(1-metyletyl)fosforamidit] (ACI)
CAS-registreringsnummer
163759-94-2
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 922,01 | - |
| pKa (förutspådd) | 8,59±0,40 | Suraste temperatur: 25 °C |
Kanoniska LEENDEN
N#CCCOP(OC1C(OC(N2C=C(C(= NC2=O)NC(=O)C=3C=CC=CC3)C)C1OCCOC)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C 6)N(C(C)C)C(C)C
Isomera LEENDEN
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OCCOC)[C@@H](O1)N2C(=O)N=C(NC(=O)C3=CC=CC=C3)C(C)=C2)(C4=CC =C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI= 1S/C50H60N5O10P/c1-34(2)55(35(3)4)66(63-29-15-28-51)65-44-43(33-62-50(38-18-13-10-14-19-38,39-20-24-41(59-7)25-21-39 )40-22-26-42(60-8)27-23-40)64-48(45(44)61-31-30-58-6)54-32-36(5)46(53-49(54)57)52-47(56)37-16-11-9-12-17-37/h9-14,16-27,32,34-35,43-45,48H,15,29-31,33H2,1-8H3,(H,52,53,56,57)/t43-,44-,45-,48-,66?/m1/s1
InChI-nyckel
FLIGVMLIIDVDSN-GICDFOIUSA-N
26 andra namn för detta ämne
Cytidin,N-bensoyl-5'-O- [bis(4-metoxifenyl)fenylmetyl]-2′ -O-(2-metoxietyl)-5-metyl-, 3'-[2-cyanoetylbis(1-metyletyl)fosforamidit] (9CI); 12: PN: WO03084478 SIDA: 57 begärt DNA; 14: PN: US20030170636 SIDA: 17 begärt DNA; 15: PN: U
S20030211606 SIDA: 19 begärt DNA; 15: PN: US20030212017 SIDA: 19 begärt DNA; 16: PN: US20040005569 SIDA: 22 begärt DNA; 17: PN: US20040006030 SIDA: 23 begärt DNA; 17: PN: US20040014049 SIDA: 20 begärt DNA; 18: PN: US20040014047 SIDA E: 20 begärt DNA; 18: PN: US20040014048 SIDA: 20 begärt DNA; 18: PN: US20040014050 SIDA: 20 begärt DNA; 19: PN: U
S20030171313 SIDA: 9 begärt DNA; 19: PN: US20030198965 SIDA: 20 begärt DNA; 19: PN: US20040005565 SIDA: 17-22 begärt DNA; 19: PN: US20040005570 SIDA: 20 begärt DNA; 19: PN: US20040014051 SIDA: 22 begärt DNA; 20: PN: US20040014699 SIDAN
E: 20 begärt DNA; 21: PN: US20040006029 SIDA: 23 begärt DNA; 21: PN: WO03106645 SIDA: 72 begärt DNA; 61: PN: US20030
166592 SIDA: 15 begärt DNA; 7: PN: WO2005006958 SIDA: 62 begärt DNA; 84: PN: US20040171566 SIDA: 18 begärt DNA; 92:
PN: US20040005707 SIDA: 20 yrkat DNA; 9: PN: WO2005007825 SIDA: 62 yrkat DNA;N4-bensoyl-2′ -O-metoxietyl-5-O- dimetoxitrityl-5-metylcytidin-3'-fosforamidit;N4-bensoyl-2′ -O-metoxietyl-5'-O-dimetoxitrityl-5-metylcytidin-3'-amidit
Tillgängliga spektra
13C-NMR
Hetero-NMR
Tillgängliga fastigheter
Biologisk
Kemisk
Lipinski
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 171 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1250 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 47600 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 6,44 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 7,79 x 105 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,63 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 30800 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) programvara V11.02 (© 1994-2023 ACD/Labs)
| Egendom | Värde | Skick | Källa |
| Koc | 106 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 773 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 29500 | pH 3; Temperatur: 25 °C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Koc | 3,99 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 8,02 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 8,70 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 8,16 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 4,83 x 105 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 1,01 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 19100 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 4,48 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 5,34 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 6,92 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 8.06 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 8,36 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 8,39 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 8,37 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 8.14 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 7,46 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 6,73 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 8,401±0,723 | Temperatur: 25 °C | (1) ACD |
| Massans inneboende löslighet | 1,4 x 10⁻⁴ g/L | Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,1 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 0,16 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,1 x 10⁻³ g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 3,0 x 10⁻⁴ g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,5 x 10⁻⁴ g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,4 x 10⁻⁴ g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,5 x 10⁻⁴ g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 2,5 x 10⁻⁴ g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,2 x 10⁻³ g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 6,3 x 10⁻³ g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,5 x 10⁻⁴ g/L | Obuffrat vatten pH 6,97; Temperatur: 25 °C | (1) ACD |
| Molär inneboende löslighet | 1,5 x 10⁻⁶ mol/L | Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,2 x 10⁻³ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Molär löslighet | 1,7 x 10⁻⁴ mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 4,4 x 10⁻⁶ mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 3,2 x 10⁻⁶ mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,6 x 10⁻⁶ mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,5 x 10⁻⁶ mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,6 x 10⁻⁶ mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,7 x 10⁻⁶ mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,3 x 10⁻⁶ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 6,8 x 10⁻⁶ mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 1,6 x 10⁻⁶ mol/L | Obuffrat vatten pH 6,97; Temperatur: 25 °C | (1) ACD |
| Molekylvikt | 922,01 | ||
| pKa | 8,59±0,40 | Suraste temperatur: 25 °C | (1) ACD |
| pKa | 3,87±0,20 | Mest grundläggande temperatur: 25 °C | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) programvara V11.02 (© 1994-2023 ACD/Labs)
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 22 | (1) ACD | |
| H-acceptorer | 15 | (1) ACD | |
| H-donatorer | 1 | (1) ACD | |
| H Givar-/Acceptörsumma | 16 | (1) ACD | |
| logP | 8,401±0,723 | Temperatur: 25 °C | (1) ACD |
| Molekylvikt | 922,01 |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) programvara V11.02 (© 1994-2023 ACD/Labs)
| Egendom | Värde | Källa för villkor |
| Polär yta | 176 A2 | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) programvara V11.02 (© 1994-2023 ACD/Labs)
Tillgängliga spektra
1H-NMR
13C-NMR
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