![C50H60N5O10P Cytidin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O- (2-methoxyethyl)- 5-methyl-, 3' – [2-cyanoethyl N,N-bis (1-methylethyl)phosphoramidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H60N5O10P Cytidin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O- (2-methoxyethyl)- 5-methyl-, 3' – [2-cyanoethyl N,N-bis (1-methylethyl) phosphoramidit] (ACI) Udvalgt billede](https://cdn.globalso.com/nvchem/C50H60N5O10P-Cytidine.png)
C50H60N5O10P Cytidin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O- (2-methoxyethyl)- 5-methyl-, 3' – [2-cyanoethyl N,N-bis (1-methylethyl)phosphoramidit] (ACI)
CAS registreringsnummer
163759-94-2
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 922,01 | - |
| pKa (forudsagt) | 8,59±0,40 | Mest sure temperatur: 25 °C |
Kanoniske SMIL
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
Isomere SMIL
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-,66µ/m1/s1
InChI nøgle
FLIGVMLIIDVDSN-GICDFOIUSA-N
26 Andre navne for dette stof
Cytidin,N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' -O-(2-methoxyethyl)-5-methyl-, 3'-[2-cyanoethyl-bis(1-methylethyl)phosphoramidit] (9Cl); 12: PN: WO 03084478 SIDE: 57 påberåbt DNA; 14: PN: US20030170636 SIDE: 17 påberåbt DNA; 15: PN: U
S20030211606 SIDE: 19 påstået DNA; 15: PN: US20030212017 SIDE: 19 påstået DNA; 16: PN: US20040005569 SIDE: 22 påberåbt DNA; 17: PN: US20040006030 SIDE: 23 påberåbt DNA; 17: PN: US20040014049 SIDE: 20 påberåbt DNA; 18: PN: US20040014047 PAG E: 20 påberåbt DNA; 18: PN: US20040014048 SIDE: 20 påberåbt DNA; 18: PN: US20040014050 SIDE: 20 påstået DNA; 19: PN: U
S20030171313 SIDE: 9 påberåbt DNA; 19: PN: US20030198965 SIDE: 20 påberåbt DNA; 19: PN: US20040005565 SIDE: 17-22 påberåbt DNA; 19: PN: US20040005570 SIDE: 20 påberåbt DNA; 19: PN: US20040014051 SIDE: 22 påberåbt DNA; 20: PN: US20040014699 PAG
E: 20 påberåbt DNA; 21: PN: US20040006029 SIDE: 23 påberåbt DNA; 21: PN: WO 03106645 SIDE: 72 påberåbt DNA; 61: PN: US20030
166592 SIDE: 15 påberåbt DNA; 7: PN: WO2005006958 SIDE: 62 påberåbt DNA; 84: PN: US20040171566 SIDE: 18 påberåbt DNA; 92:
PN: US20040005707 SIDE: 20 påberåbt DNA; 9: PN: WO2005007825 SIDE: 62 påberåbt DNA;N4-benzoyl-2′ -O-methoxyethyl-5-O- dimethoxytrityl-5-methylcytidin-3'-phosphoramidit;N4-benzoyl-2′ -O-methoxyethyl-5′ -O-dimethoxytrityl-5-methylcytidin-3'-amidit
Spectra tilgængelige
13C NMR
Hetero NMR
Egenskaber til rådighed
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| 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) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand | Kilde |
| 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 |
| Ejendom | Værdi | Tilstand | Kilde |
| 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 |
| Masse iboende opløselighed | 1,4 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,16 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,1 x 10-3 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,0 x 10-4 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,5 x 10-4 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,4 x 10-4 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,5 x 10-4 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,5 x 10-4 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,2 x 10-3 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 6,3 x 10-3 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,5 x 10-4 g/L | Upufret vand pH 6,97; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 1,5 x 10-7 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,2 x 10-3 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,7 x 10-4 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,4 x 10-6 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,2 x 10-7 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-7 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,5 x 10-7 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-7 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,7 x 10-7 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,3 x 10-6 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,8 x 10-6 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-7 mol/L | Upufret vand pH 6,97; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 922,01 | ||
| pKa | 8,59±0,40 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 3,87±0,20 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 22 | (1) ACD | |
| H Acceptorer | 15 | (1) ACD | |
| H Donorer | 1 | (1) ACD | |
| H Donor/Acceptorsum | 16 | (1) ACD | |
| logP | 8,401±0,723 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 922,01 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand Kilde |
| Polar overfladeareal | 176 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
![C40H49N4O9P Uridin, 5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-, 3' – [2-cyanoethyl-N,N-bis(1-methylethyl)phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C40H49N4O9P-Uridine-300x300.png)
![C36H39N5O8 Guanosin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine-300x300.jpg)
![C33H35N3O8 Cytidin, N-acetyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine-300x300.jpg)
![C50H58N7O9P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O-(2-methoxyethyl)-, 3' – [2-cyanoethyl N,N-bis(1-methylethyl) ) phosphoramidit] (ACI)](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine-300x300.png)
![C41H43N3O9 Cytidin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O- (2-methoxyethyl)-5-methyl- (9CI, ACI) H335, H319, H315](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine-300x300.jpg)