![C33H35N3O8 Cytidin, N-acetyl-5′-O- [BIS (4-methoxyphenyl) phenylmethyl] -2′-O-methyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H35N3O8 Cytidin, N-acetyl-5′-O- [BIS (4-methoxyphenyl) phenylmethyl] -2′-O-methyl- (9CI, ACI) Fremhævede billede](https://cdn.globalso.com/nvchem/C33H35N3O8-Cytidine.jpg)
C33H35N3O8 Cytidin, N-acetyl-5′-O- [BIS (4-methoxyphenyl) phenylmethyl] -2′-O-methyl- (9CI, ACI)
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 601,65 | - |
| Densitet (forudsagt) | 1,28 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr |
| PKA (forudsagt) | 10,19 ± 0,20 | Mest sure temp: 25 ° C |
Kanoniske smil 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.
Isomere smil 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 = C = C5
Inchi
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 (22-8-6-5-7-9-9-222,23-10-14-25 (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 Key
Finuhojildnelq-pmfucwtesa-n
1 andet navn til dette stof
N-acetyl-5′-O- [BIS (4-methoxyphenyl) phenylmethyl] -2′-O-methylcytidin (ACI)
| Tilgængelige egenskaber |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| 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) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| 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 |
| Ejendom | Værdi | Tilstand | Kilde |
| 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 |
| Logp | 4.021 ± 0,768 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 1,3 x 10-3 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,10 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,032 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 5,2 x 10-3 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-3 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,4 x 10-3 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,3 x 10-3 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,3 x 10-3 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,3 x 10-3 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,6 x 10-3 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,9 x 10-3 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,3 x 10-3 g/l | Ubuffet vand pH 6,99; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 2,2 x 10-6 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 5,3 x 10-5 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 8,6 x 10-6 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-6 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,3 x 10-6 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,2 x 10-6 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,2 x 10-6 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,2 x 10-6 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,6 x 10-6 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,4 x 10-6 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 2,2 x 10-6 mol/l | Ubuffet vand pH 6,99; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 601,65 | ||
| PKA | 10,19 ± 0,20 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | 3,57 ± 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)
Densitet
| Ejendom | Værdi | Tilstand | Kilde |
| Densitet | 1,28 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
| Molvolumen | 466,5 ± 7,0 cm3/mol | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 11 | (1) ACD | |
| H acceptorer | 11 | (1) ACD | |
| H donorer | 2 | (1) ACD | |
| H donor/acceptor sum | 13 | (1) ACD | |
| Logp | 4.021 ± 0,768 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 601,65 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 128 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1H NMR
13c NMR
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