![C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyaanethyl N,N-bis (1-methylethyl)fosforamidiet] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyaanethyl N,N-bis (1-methylethyl) fosforamidiet] (ACI) Uitgelichte afbeelding](https://www.csnvchem.com/uploads/C50H60N5O10P-Cytidine.png)
C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyaanethyl N,N-bis (1-methylethyl)fosforamidiet] (ACI)
CAS-registratienummer
163759-94-2
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Moleculair gewicht | 922.01 | - |
| pKa (voorspeld) | 8,59±0,40 | Zuurste temperatuur: 25 °C |
Canonieke GLIMLACHEN
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 GLIMLACHEN
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-sleutel
FLIGVMLIIDVDSN-GICDFOIUSA-N
26 Andere namen voor deze stof
Cytidine,N-benzoyl-5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ -O-(2-methoxyethyl)-5-methyl-, 3′ - [2-cyaanethylbis(1-methylethyl)fosforamidiet] (9CI);12: PN: W003084478 PAGINA: 57 claimde DNA;14: PN: US20030170636 PAGINA: 17 claimde DNA;15: PN: U
S20030211606 PAGINA: 19 geclaimd DNA;15: PN: US20030212017 PAGINA: 19 geclaimd DNA;16: PN: US20040005569 PAGINA: 22 claimde DNA;17: PN: US20040006030 PAGINA: 23 geclaimd DNA;17: PN: US20040014049 PAGINA: 20 geclaimd DNA;18: PN: US20040014047 PAG E: 20 geclaimd DNA;18: PN: US20040014048 PAGINA: 20 geclaimd DNA;18: PN: US20040014050 PAGINA: 20 geclaimd DNA;19: PN: U
S20030171313 PAGINA: 9 geclaimd DNA;19: PN: US20030198965 PAGINA: 20 geclaimd DNA;19: PN: US20040005565 PAGINA: 17-22 claimde DNA;19: PN: US20040005570 PAGINA: 20 geclaimd DNA;19: PN: US20040014051 PAGINA: 22 claimt DNA;20: PN: US20040014699 PAG
E: 20 claimden DNA;21: PN: US20040006029 PAGINA: 23 claimde DNA;21: PN: WO03106645 PAGINA: 72 geclaimd DNA;61: PN: US20030
166592 PAGINA: 15 claimde DNA;7: PN: WO2005006958 PAGINA: 62 geclaimd DNA;84: PN: US20040171566 PAGINA: 18 claimde DNA;92:
PN: US20040005707 PAGINA: 20 geclaimd DNA;9: PN: WO2005007825 PAGINA: 62 geclaimd DNA;N4-benzoyl-2′ -O-methoxyethyl-5-O- dimethoxytrityl-5-methylcytidine-3′-fosforamidiet;N4-benzoyl-2′ -O-methoxyethyl-5′ -O-dimethoxytrityl-5-methylcytidine-3′-amidiet
Spectra beschikbaar
13C NMR
Hetero-NMR
Eigenschappen beschikbaar
Biologisch
Chemisch
Lipinski
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 171 | pH 1;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1250 | pH 2;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 47600 | pH 3;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 6,44 x 105 | pH 4;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 5;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 6;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,00 x 106 | pH 7;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 7,79 x 105 | pH 8;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 1,63 x 105 | pH 9;Temperatuur: 25 °C | (1) ACD |
| Bioconcentratiefactor | 30800 | pH 10;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 |
| Koc | 106 | pH 1;Temperatuur: 25 °C | (1) ACD |
| Koc | 773 | pH 2;Temperatuur: 25 °C | (1) ACD |
| Koc | 29500 | pH 3;Temperatuur: 25 °C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Koc | 3,99 x 105 | pH 4;Temperatuur: 25 °C | (1) ACD |
| Koc | 8,02 x 105 | pH 5;Temperatuur: 25 °C | (1) ACD |
| Koc | 8,70 x 105 | pH 6;Temperatuur: 25 °C | (1) ACD |
| Koc | 8,16 x 105 | pH 7;Temperatuur: 25 °C | (1) ACD |
| Koc | 4,83 x 105 | pH 8;Temperatuur: 25 °C | (1) ACD |
| Koc | 1,01 x 105 | pH 9;Temperatuur: 25 °C | (1) ACD |
| Koc | 19100 | pH 10;Temperatuur: 25 °C | (1) ACD |
| logD | 4.48 | pH 1;Temperatuur: 25 °C | (1) ACD |
| logD | 5.34 | pH 2;Temperatuur: 25 °C | (1) ACD |
| logD | 6,92 | pH 3;Temperatuur: 25 °C | (1) ACD |
| logD | 8.06 | pH 4;Temperatuur: 25 °C | (1) ACD |
| logD | 8.36 | pH 5;Temperatuur: 25 °C | (1) ACD |
| logD | 8.39 | pH 6;Temperatuur: 25 °C | (1) ACD |
| logD | 8.37 | pH 7;Temperatuur: 25 °C | (1) ACD |
| logD | 8.14 | pH 8;Temperatuur: 25 °C | (1) ACD |
| logD | 7.46 | pH 9;Temperatuur: 25 °C | (1) ACD |
| logD | 6,73 | pH 10;Temperatuur: 25 °C | (1) ACD |
| logP | 8,401±0,723 | Temperatuur: 25 °C | (1) ACD |
| Massa-intrinsieke oplosbaarheid | 1,4 x 10-4 g/l | Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 1,1 g/l | pH 1;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 0,16 g/l | pH 2;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 4,1 x 10-3 g/l | pH 3;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 3,0 x 10-4 g/l | pH 4;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 1,5 x 10-4 g/l | pH 5;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 1,4 x 10-4 g/l | pH 6;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 1,5 x 10-4 g/l | pH 7;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 2,5 x 10-4 g/l | pH 8;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 1,2 x 10-3 g/l | pH 9;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 6,3 x 10-3 g/l | pH 10;Temperatuur: 25 °C | (1) ACD |
| Massa-oplosbaarheid | 1,5 x 10-4 g/l | Ongebufferd water pH 6,97;Temperatuur: 25 °C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 1,5 x 10-7 mol/L | Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,2 x 10-3 mol/L | pH 1;Temperatuur: 25 °C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molaire oplosbaarheid | 1,7 x 10-4 mol/L | pH 2;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 4,4 x 10-6 mol/L | pH 3;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 3,2 x 10-7 mol/L | pH 4;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,6 x 10-7 mol/L | pH 5;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,5 x 10-7 mol/L | pH 6;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,6 x 10-7 mol/L | pH 7;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 2,7 x 10-7 mol/L | pH 8;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,3 x 10-6 mol/L | pH 9;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 6,8 x 10-6 mol/L | pH 10;Temperatuur: 25 °C | (1) ACD |
| Molaire oplosbaarheid | 1,6 x 10-7 mol/L | Ongebufferd water pH 6,97;Temperatuur: 25 °C | (1) ACD |
| Moleculair gewicht | 922.01 | ||
| pKa | 8,59±0,40 | Zuurste temperatuur: 25 °C | (1) ACD |
| pKa | 3,87±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 draaibare obligaties | 22 | (1) ACD | |
| H Acceptanten | 15 | (1) ACD | |
| H Donoren | 1 | (1) ACD | |
| H Donor/Acceptorsom | 16 | (1) ACD | |
| logP | 8,401±0,723 | Temperatuur: 25 °C | (1) ACD |
| Moleculair gewicht | 922.01 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Eigendom | Waarde | Conditiebron |
| Polair oppervlak | 176 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
![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)
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![C53H66N7O8PSi CAS-nr.: 104992-55-4 Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ – O- [(1,1-dimethylethyl)dimethylsilyl]-, 3′ – [2-cyaanethyl N,N-bis(1-methylethyl)...](https://www.csnvchem.com/uploads/C53H66N7O8PSi-300x300.png)
![C39H46FN4O8P Uridine, 5′ -O- [bis(4-methoxyfenyl)fenylmethyl]-2′ -deoxy-2′ – fluor-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)fosforamidiet] (ACI )](https://www.csnvchem.com/uploads/C39H46FN4O8P-Uridine-300x300.png)