![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) fremhævet image af øgning](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
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 922.01 | - |
| PKA (forudsagt) | 8,59 ± 0,40 | Mest sure temp: 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)
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 (38-18-10-14-14-19-38,39-20-24-41 (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/H914,16-27,32,32,32,34 35,43-45,48h, 15,29-31,33H2,1-8H3, (h, 52,53,56,57)/T43-, 44-, 45-, 48-, 66?/M1/S1
Inchi Key
Fligvmliidvdsn-gicdfoiusa-n
26 andre navne på dette stof
Cytidin,N-benzoyl -5 ′ -O-[bis (4-methoxyphenyl) phenylmethyl] -2 ′-O-(2-methoxyethyl)-5-methyl-, 3 ′-[2-cyanoethyl bis (1-methylethyl) phosphoramidit] (9CI); 12: PN: WO03084478 Side: 57 hævdede DNA; 14: PN: US20030170636 Side: 17 hævdede DNA; 15: PN: u
S20030211606 Side: 19 hævdede DNA; 15: PN: US20030212017 Side: 19 hævdede DNA; 16: PN: US20040005569 Side: 22 hævdede DNA; 17: PN: US20040006030 Side: 23 hævdede DNA; 17: PN: US20040014049 Side: 20 hævdede DNA; 18: PN: US20040014047 PAG E: 20 hævdede DNA; 18: PN: US20040014048 Side: 20 hævdede DNA; 18: PN: US20040014050 Side: 20 hævdede DNA; 19: PN: u
S20030171313 Side: 9 hævdede DNA; 19: PN: US20030198965 Side: 20 hævdede DNA; 19: PN: US20040005565 Side: 17-22 hævdede DNA; 19: PN: US20040005570 Side: 20 hævdede DNA; 19: PN: US20040014051 Side: 22 hævdede DNA; 20: PN: US20040014699 PAG
E: 20 hævdede DNA; 21: PN: US20040006029 Side: 23 hævdede DNA; 21: PN: WO03106645 Side: 72 hævdede DNA; 61: PN: US20030
166592 Side: 15 hævdede DNA; 7: PN: WO2005006958 Side: 62 hævdede DNA; 84: PN: US20040171566 Side: 18 hævdede DNA; 92:
PN: US20040005707 Side: 20 hævdede DNA; 9: PN: WO2005007825 Side: 62 hævdede DNA;N4-Benzoyl-2 ′-O-Methoxyethyl-5-O-dimethoxytrityL-5-methylcytidin-3 ′ -phosphoramidit;N4-Benzoyl-2 ′-O-Methoxyethyl -5 ′ -O-DimethoxytrityL-5-methylcytidin-3 ′-Amidite
Spektre tilgængelige
13 c nmr
Hetero NMR
Tilgængelige egenskaber
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 171 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1250 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 47600 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 6,44 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 7,79 x 105 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 1,63 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 30800 | pH 10; Temp: 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; Temp: 25 ° C. | (1) ACD |
| Koc | 773 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 29500 | pH 3; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 3,99 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 8.02 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 8,70 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 8,16 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 4,83 x 105 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 1,01 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 19100 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 4.48 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 5.34 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 6.92 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 8.06 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 8.36 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 8.39 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 8.37 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 8.14 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 7.46 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 6,73 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 8,401 ± 0,723 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 1,4 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,1 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,16 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 4,1 x 10-3 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,0 x 10-4 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,5 x 10-4 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,4 x 10-4 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,5 x 10-4 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,5 x 10-4 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,2 x 10-3 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 6,3 x 10-3 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,5 x 10-4 g/l | Ubuffet vand pH 6,97; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 1,5 x 10-7 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,2 x 10-3 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 4,4 x 10-6 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3.2 x 10-7 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,6 x 10-7 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,5 x 10-7 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,6 x 10-7 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,7 x 10-7 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,3 x 10-6 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,8 x 10-6 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,6 x 10-7 mol/l | Ubuffet vand pH 6,97; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 922.01 | ||
| PKA | 8,59 ± 0,40 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | 3,87 ± 0,20 | Mest basale temp: 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/acceptor sum | 16 | (1) ACD | |
| Logp | 8,401 ± 0,723 | Temp: 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 | Tilstandskilde |
| Polært overfladeareal | 176 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1 H nmr
13 c nmr
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