![C33H35N3O8 Sitidin, N-asetil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′-O- metil- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C33H35N3O8 Sitidin, N-asetil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′-O- metil- (9CI, ACI)
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 601.65 | - |
| Kapadhetan (Prediksi) | 1,28±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 10.19±0.20 | Suhu Paling Asam: 25 °C |
SENYUMAN kanonik 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
Isomerik 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
IngChI
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
Kunci Inchi
FINUHOJILDNELQ-PMFUCWTESA-N
1 Jeneng Liyane kanggo Zat iki
N-Asetil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methylcytidine (ACI)
| Properti kasedhiya |
| biologi |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur Gegandhengan |
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 8.87 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 27.8 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 171 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 515 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 650 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 668 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 668 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 657 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 560 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 229 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Properti | Nilai | kahanan | 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 |
| Properti | Nilai | kahanan | 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 |
| Kelarutan Intrinsik Massa | 1,3 x 10-3 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,10 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,032 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,2 x 10-3 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,7 x 10-3 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,4 x 10-3 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-3 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-3 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-3 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,6 x 10-3 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,9 x 10-3 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-3 g/L | Banyu Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 2,2 x 10-6 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,3 x 10-5 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 8,6 x 10-6 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,9 x 10-6 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-6 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,2 x 10-6 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,2 x 10-6 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,2 x 10-6 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,6 x 10-6 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,4 x 10-6 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 2,2 x 10-6 mol/L | Banyu Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 601.65 | ||
| pKa | 10.19±0.20 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3.57±0.20 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kapadhetan
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,28±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 466,5±7,0 cm3/mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 11 | (1) ACD | |
| H. Akseptor | 11 | (1) ACD | |
| H. Donor | 2 | (1) ACD | |
| H Jumlah Donor / Akseptor | 13 | (1) ACD | |
| logP | 4,021±0,768 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 601.65 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Area lumahing kutub | 128 A2 | (1) ACD | |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
13C NMR
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