![C33H35N3O8 cytidin, N-acetyl-5'-O-O-[Bis (4-metoxifenyl) fenylmetyl] -2'-o-metyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H35N3O8 cytidin, N-acetyl-5'-O-O-[Bis (4-metoxifenyl) fenylmetyl] -2'-o-metyl- (9CI, ACI) presenterade bild](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine.jpg)
C33H35N3O8 cytidin, N-acetyl-5'-O-O-[Bis (4-metoxifenyl) fenylmetyl] -2'-o-metyl- (9CI, ACI)
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 601.65 | - |
| Densitet (förutspådd) | 1,28 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (förutspådd) | 10.19 ± 0,20 | Mest sura temp: 25 ° C |
Kanoniska leenden O = C1n = C (C = CN1C2OC (COC (C = 3C = CC = CC3) (C4 = CC = C (OC) C = C4) C5 = CC = C (OC) C = C5) C (O) C2OC) NC (= O) C C4)
Isomeric SMILES C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C(=O)N=C(NC(C)=O)C=C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
Tum
InChI=1S/C33H35N3O8/c1-21(37)34-28-18-19-36(32(39)35-28)31-30(42-4)29(38)27(44-31)20-43-33(22-8-6-5-7-9-22,23-10-14-25(40-2) 15-11-23) 24-12-16-26 (41-3) 17-13-24/H5-19,27,29-31,38H, 20H2,1-4H3, (H, 34,35,37,39)/T27-, 29-, 30-, 31-/M1/s1
Inchi -nyckel
Finuhojildnelq-pmfucwtesa-n
1 annat namn för detta ämne
N-acetyl-5'-O-[Bis (4-metoxifenyl) fenylmetyl] -2'-O-metylcytidin (ACI)
| Egenskaper tillgängliga |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 8.87 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 27.8 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 171 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 515 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 650 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 668 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 668 | pH 7; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 657 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 560 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 229 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Egendom | Värde | Skick | Källa |
| Koc | 48.6 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 152 | ph 2; Temp: 25 ° C | (1) ACD |
| Koc | 935 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 2820 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 3560 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 3660 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 3660 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 3600 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 3070 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 1250 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 2.14 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 2.64 | ph 2; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| logd | 3.43 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 3.91 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 4.01 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 4.02 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 4.02 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 4.01 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 3.94 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 3.55 | pH 10; Temp: 25 ° C | (1) ACD |
| inloggning | 4.021 ± 0,768 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 1,3 x 10-3 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,10 g/L | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,032 g/L | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5.2 x 10-3 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,7 x 10-3 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,4 x 10-3 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-3 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-3 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-3 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,6 x 10-3 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 3,9 x 10-3 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,3 x 10-3 g/l | Obuffrat vatten pH 6,99; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 2,2 x 10-6 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 5,3 x 10-5 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 8,6 x 10-6 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,9 x 10-6 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,3 x 10-6 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,2 x 10-6 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,2 x 10-6 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,2 x 10-6 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 2,6 x 10-6 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 6.4 x 10-6 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Mollöslighet | 2,2 x 10-6 mol/l | Obuffrat vatten pH 6,99; Temp: 25 ° C | (1) ACD |
| Molekylvikt | 601.65 | ||
| pka | 10.19 ± 0,20 | Mest sura temp: 25 ° C | (1) ACD |
| pka | 3,57 ± 0,20 | Mest grundläggande temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Egendom | Värde | Skick | Källa |
| Densitet | 1,28 ± 0,1 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molvolym | 466,5 ± 7,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 11 | (1) ACD | |
| H acceptorer | 11 | (1) ACD | |
| H givare | 2 | (1) ACD | |
| H givare/acceptor summa | 13 | (1) ACD | |
| inloggning | 4.021 ± 0,768 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 601.65 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polär yta | 128 A2 | (1) ACD | |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1H NMR
13C NMR
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