C50H60N5O10p Cytidine, N-Benzoyl-5 ′ -O- [bis (4-methoxyphenyl) fenilmetil] -2 ′ -O- (2-methoxyethyl)-5-methyl-, 3 ′-[2-cyanoethyl N, N-N-) (2-methyhys (2-methyhym (2-Methyl) (2-Methyethyl N, 1-Methyl-, 3-, [2-cyanoethyl N, N-) (2-methyhys (2-Methyl, 3-Methyl) (2-Methyethyl N, 1-Methyl-, 3 ′-
Nimewo rejis CAS
163759-94-2
Kle pwopriyete fizik | Valè | Kondisyon |
Pwa molekilè | 922.01 | - |
PKA (prevwa) | 8.59 ± 0.40 | Pifò asid tanperati: 25 ° C |
Souri kanonyal
N#CCCOP (OC1C (OC (N2C = C (C (= NC2 = O) NC (= O) C = 3C = CC = CC3) C) C1OCCOC) COC (C = 4C = CC = CC4) (C5 = C = C (OC) C = C5) C) C (C (C)
Souri izomèr
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 = c = c = 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 (38-18-10-14-19-38,39-20-24-41-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-24-4-4- ) 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). 35,43-45,48h, 15,29-31,33h2,1-8h3, (H, 52,53,56,57)/T43-, 44-, 45-, 48-, 66?/M1/S1
Inchi kle
Fligvmliidvdsn-gicdfoiusa-n
26 Lòt non pou sibstans sa a
Cytidine,N-Benzoyl -5 ′ -O-[bis (4-metoxyphenyl) fenilmetil] -2 ′-O-(2-methoxyethyl)-5-methyl-, 3 ′-[2-cyanoethyl bis (1-methylethyl) fosforamidit] (9CI); 12: PN: WO03084478 Paj: 57 reklame ADN; 14: PN: US20030170636 Paj: 17 reklame ADN; 15: PN: U
S20030211606 Paj: 19 reklame ADN; 15: PN: US20030212017 Paj: 19 reklame ADN; 16: PN: US20040005569 Paj: 22 reklame ADN; 17: PN: US20040006030 Paj: 23 reklame ADN; 17: PN: US20040014049 Paj: 20 reklame ADN; 18: PN: US20040014047 Pag E: 20 reklame ADN; 18: PN: US20040014048 Paj: 20 reklame ADN; 18: PN: US20040014050 Paj: 20 reklame ADN; 19: PN: U
S20030171313 Paj: 9 te deklare ADN; 19: PN: US20030198965 Paj: 20 reklame ADN; 19: PN: US20040005565 Paj: 17-2 22 reklame ADN; 19: PN: US20040005570 Paj: 20 reklame ADN; 19: PN: US20040014051 Paj: 22 reklame ADN; 20: PN: US20040014699 Pag
E: 20 reklame ADN; 21: PN: US20040006029 Paj: 23 reklame ADN; 21: PN: WO03106645 Paj: 72 reklame ADN; 61: PN: US20030
166592 Paj: 15 reklame ADN; 7: PN: WO2005006958 Paj: 62 reklame ADN; 84: PN: US20040171566 Paj: 18 reklame ADN; 92:
PN: US20040005707 Paj: 20 reklame ADN; 9: PN: WO2005007825 Paj: 62 reklame ADN;N4-benzoyl-2 ′-O-methoxyethyl-5-O-dimethoxytrityl-5-methylcytidine-3 ′ -fosforamidit;N4-benzoyl-2 ′-O-Methoxyethyl -5 ′ -O-dimethoxytrityl-5-methylcytidine-3 ′-amidite
Spèktr ki disponib
13 C NMR
Etero nmr
Pwopriyete ki disponib
Biolojik
Chimik
Lipinski
Estrikti ki gen rapò
Posesyon | Valè | Kondisyon | Sous |
Faktè bioconcentration | 171 | Ph 1; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1250 | pH 2; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 47600 | pH 3; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 6.44 x 105 | pH 4; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 5; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 6; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.00 x 106 | pH 7; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 7.79 x 105 | pH 8; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 1.63 x 105 | pH 9; Tan: 25 ° C | (1) ACD |
Faktè bioconcentration | 30800 | pH 10; Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Posesyon | Valè | Kondisyon | Sous |
Ka | 106 | Ph 1; Tan: 25 ° C | (1) ACD |
Ka | 773 | pH 2; Tan: 25 ° C | (1) ACD |
Ka | 29500 | pH 3; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Ka | 3.99 x 105 | pH 4; Tan: 25 ° C | (1) ACD |
Ka | 8.02 x 105 | pH 5; Tan: 25 ° C | (1) ACD |
Ka | 8.70 x 105 | pH 6; Tan: 25 ° C | (1) ACD |
Ka | 8.16 x 105 | pH 7; Tan: 25 ° C | (1) ACD |
Ka | 4.83 x 105 | pH 8; Tan: 25 ° C | (1) ACD |
Ka | 1.01 x 105 | pH 9; Tan: 25 ° C | (1) ACD |
Ka | 19100 | pH 10; Tan: 25 ° C | (1) ACD |
Logd | 4.48 | Ph 1; Tan: 25 ° C | (1) ACD |
Logd | 5.34 | pH 2; Tan: 25 ° C | (1) ACD |
Logd | 6.92 | pH 3; Tan: 25 ° C | (1) ACD |
Logd | 8.06 | pH 4; Tan: 25 ° C | (1) ACD |
Logd | 8.36 | pH 5; Tan: 25 ° C | (1) ACD |
Logd | 8.39 | pH 6; Tan: 25 ° C | (1) ACD |
Logd | 8.37 | pH 7; Tan: 25 ° C | (1) ACD |
Logd | 8.14 | pH 8; Tan: 25 ° C | (1) ACD |
Logd | 7.46 | pH 9; Tan: 25 ° C | (1) ACD |
Logd | 6.73 | pH 10; Tan: 25 ° C | (1) ACD |
logp | 8.401 ± 0.723 | Tan: 25 ° C | (1) ACD |
Mas solubilite intrinsèques | 1.4 x 10-4 g/l | Tan: 25 ° C | (1) ACD |
Mas solubility | 1.1 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
Mas solubility | 0.16 g/l | pH 2; Tan: 25 ° C | (1) ACD |
Mas solubility | 4.1 x 10-3 g/l | pH 3; Tan: 25 ° C | (1) ACD |
Mas solubility | 3.0 x 10-4 g/l | pH 4; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.5 x 10-4 g/l | pH 5; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.4 x 10-4 g/l | pH 6; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.5 x 10-4 g/l | pH 7; Tan: 25 ° C | (1) ACD |
Mas solubility | 2.5 x 10-4 g/l | pH 8; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.2 x 10-3 g/l | pH 9; Tan: 25 ° C | (1) ACD |
Mas solubility | 6.3 x 10-3 g/l | pH 10; Tan: 25 ° C | (1) ACD |
Mas solubility | 1.5 x 10-4 g/l | PH dlo unbuffered 6.97; Tan: 25 ° C | (1) ACD |
Molar intrinsèques solubility | 1.5 x 10-7 mol/l | Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.2 x 10-3 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
Posesyon | Valè | Kondisyon | Sous |
Solubilite molè | 1.7 x 10-4 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
Solubilite molè | 4.4 x 10-6 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
Solubilite molè | 3.2 x 10-7 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.6 x 10-7 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.5 x 10-7 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.6 x 10-7 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
Solubilite molè | 2.7 x 10-7 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.3 x 10-6 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
Solubilite molè | 6.8 x 10-6 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
Solubilite molè | 1.6 x 10-7 mol/l | PH dlo unbuffered 6.97; Tan: 25 ° C | (1) ACD |
Pwa molekilè | 922.01 | ||
pka | 8.59 ± 0.40 | Pifò asid tanperati: 25 ° C | (1) ACD |
pka | 3.87 ± 0.20 | Pifò debaz tanperati: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Posesyon | Valè | Kondisyon | Sous |
Lib lib wotasyon | 22 | (1) ACD | |
H akseptab | 15 | (1) ACD | |
H donatè | 1 | (1) ACD | |
H donatè/aksepte sòm | 16 | (1) ACD | |
logp | 8.401 ± 0.723 | Tan: 25 ° C | (1) ACD |
Pwa molekilè | 922.01 |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Posesyon | Valè | Sous kondisyon |
Zòn sifas polè | 176 A2 | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib
1 H NMR
13 C NMR