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C33H35N3O8 Sitidin, N-asetil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′-O- metil- (9CI, ACI)
| Sifat Fizikal Utama | Nilai | keadaan |
| Berat Molekul | 601.65 | - |
| Ketumpatan (Diramalkan) | 1.28±0.1 g/cm3 | Suhu: 20 °C; Akhbar: 760 Torr |
| pKa (Diramalkan) | 10.19±0.20 | Suhu Paling Berasid: 25 °C |
SENYUMAN Canonical 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
SENYUMAN Isomerik 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)C5=C=C4)C
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-/m-,31s
Kunci InChI
FINUHOJILDNELQ-PMFUCWTESA-N
1 Nama Lain untuk Bahan ini
N-Asetil-5′-O-[bis(4-methoxyphenyl)fenilmetil]-2′-O-methylcytidine (ACI)
| Hartanah tersedia |
| Biologi |
| bahan kimia |
| Ketumpatan |
| Lipinski |
| Berkaitan Struktur |
Biologi
| Harta benda | Nilai | keadaan | Sumber |
| Faktor Biopekatan | 8.87 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 27.8 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 171 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 515 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 650 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 668 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 668 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 657 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 560 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biopekatan | 229 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
bahan kimia
| Harta benda | Nilai | keadaan | Sumber |
| Koc | 48.6 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 152 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 935 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 2820 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 3560 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 3660 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 3660 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 3600 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 3070 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 1250 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 2.14 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 2.64 | pH 2; Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| logD | 3.43 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 3.91 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 4.01 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 4.02 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 4.02 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 4.01 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 3.94 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 3.55 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 4.021±0.768 | Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Jisim | 1.3 x 10-3 g/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.10 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 0.032 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 5.2 x 10-3 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.7 x 10-3 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.4 x 10-3 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.3 x 10-3 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.3 x 10-3 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.3 x 10-3 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.6 x 10-3 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 3.9 x 10-3 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Keterlarutan Jisim | 1.3 x 10-3 g/L | Air Tidak Penampan pH 6.99; Suhu: 25 °C | (1) ACD |
| Keterlarutan Intrinsik Molar | 2.2 x 10-6 mol/L | Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 1.7 x 10-4 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 5.3 x 10-5 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 8.6 x 10-6 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 2.9 x 10-6 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 2.3 x 10-6 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 2.2 x 10-6 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 2.2 x 10-6 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 2.2 x 10-6 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 2.6 x 10-6 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Keterlarutan Molar | 6.4 x 10-6 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Harta benda | Nilai | keadaan | Sumber |
| Keterlarutan Molar | 2.2 x 10-6 mol/L | Air Tidak Penampan pH 6.99; Suhu: 25 °C | (1) ACD |
| Berat Molekul | 601.65 | ||
| pKa | 10.19±0.20 | Suhu Paling Berasid: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | Suhu Paling Asas: 25 °C | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
| Harta benda | Nilai | keadaan | Sumber |
| Ketumpatan | 1.28±0.1 g/cm3 | Suhu: 20 °C; Akhbar: 760 Torr | (1) ACD |
| Isipadu Molar | 466.5±7.0 cm3/mol | Suhu: 20 °C; Akhbar: 760 Torr | (1) ACD |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta benda | Nilai | keadaan | Sumber |
| Bon Boleh Putar Bebas | 11 | (1) ACD | |
| H Penerima | 11 | (1) ACD | |
| H Penderma | 2 | (1) ACD | |
| H Jumlah Penderma/Penerima | 13 | (1) ACD | |
| logP | 4.021±0.768 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 601.65 |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Berkaitan Struktur
| Harta benda | Nilai | keadaan | Sumber |
| Kawasan Permukaan Kutub | 128 A2 | (1) ACD | |
(1) Dikira menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1H NMR
13C NMR
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