![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)
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C33H35N3O8 Cytidin, N-acetyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 601,65 | - |
| Tæthed (forudsagt) | 1,28±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr |
| pKa (forudsagt) | 10,19±0,20 | Mest sure temperatur: 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=CC=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(22-8-6-5-7-9-22,23-10-14-25(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 nøgle
FINUHOJILDNELQ-PMFUCWTESA-N
1 Andet navn for dette stof
N-Acetyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methylcytidin (ACI)
| Egenskaber til rådighed |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 8,87 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 27.8 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 171 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 515 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 650 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 668 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 668 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 657 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 560 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 229 | pH 10; Temperatur: 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; Temperatur: 25 °C | (1) ACD |
| Koc | 152 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 935 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 2820 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 3560 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 3660 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 3660 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 3600 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 3070 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 1250 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 2.14 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 2,64 | pH 2; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 3,43 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 3,91 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 4.01 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 4.02 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 4.02 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 4.01 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 3,94 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 3,55 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,021±0,768 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 1,3 x 10-3 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,10 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,032 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,2 x 10-3 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-3 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,4 x 10-3 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-3 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-3 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-3 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,6 x 10-3 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,9 x 10-3 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-3 g/L | Upufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 2,2 x 10-6 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,3 x 10-5 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 8,6 x 10-6 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,9 x 10-6 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,3 x 10-6 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,2 x 10-6 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,2 x 10-6 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,2 x 10-6 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,6 x 10-6 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,4 x 10-6 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 2,2 x 10-6 mol/L | Upufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 601,65 | ||
| pKa | 10,19±0,20 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 3,57±0,20 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,28±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr | (1) ACD |
| Molar volumen | 466,5±7,0 cm3/mol | Temp: 20°C; Tryk: 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/Acceptorsum | 13 | (1) ACD | |
| logP | 4,021±0,768 | Temperatur: 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 |
| Polar overfladeareal | 128 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
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