![C41H43N3O9 Sitidin, N-benzoil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′-O- (2-metoksietil)-5-metil- (9CI, ACI) H335, H319, H315](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H43N3O9 Sitidin, N-benzoil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′-O- (2-metoksietil)-5-metil- (9CI, ACI) H335, H319, H315 Gambar Unggulan](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine.jpg)
C41H43N3O9 Sitidin, N-benzoil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′-O- (2-metoksietil)-5-metil- (9CI, ACI) H335, H319, H315
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 721.80 | - |
| Titik Lebur (Eksperimental) | 107-110 °C | - |
| Kapadhetan (Prediksi) | 1,26±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 8.60±0.40 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C1N=C(NC(=O)C=2C=CC=CC2)C(=CN1C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6 =CC=C(OC)C=C6)C(O)C3OCCOC)C
Isomerik SMILES
C(OC[C@H]1O[C@H]([C@H](OCCOC)[C@@H]1O)N2C(=O)N=C(NC(=O)C3=CC=CC =C3)C(C)=C2)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5) C6=CC=CC=C6
IngChI
InChI=1S/C41H43N3O9/c1-27-25-44(40(47)43-37(27)42-38(46)28-11 -7-5-8-12-28)39-36(51-24-23-48-2)35(45)34(53-39)26-52-41(29-13)
-9-6-10-14-29,30-15-19-32(49-3)20-16-30)31-17-21-33(50-4)22-18- 31/h5-22,25,34-36,39,45H,23-24,26H2,1-4H3,(H,42,43,46,47)/t34-,3 5-,36-,39-/m1/s1
Kunci Inchi
BYSCLUAIKFEFAH-LZURGKRNSA-N
23 Jeneng Liyane kanggo Zat iki
N-Benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-5-methylcytidine (ACI); 10: PN: WO03084478 PAGE: 57 ngaku RNA; 12: PN: US20030170636 PAGE: 17 ngaku R NA; 13: PN: US20030212017 PAGE: 19 ngaku R NA; 14: PN: US20030
211606 PAGE: 19 ngaku R NA; 15: PN: US20040005569 PAGE: 22 ngaku R NA; 16: PN: US20040006030 PAGE: 22 ngaku R NA; 16: PN: US20040014048 PAGE: 20 ngaku R NA; 17: PN: US20030171313 PAGE: 9 ngaku R NA; 17: PN: US20040005565 PAGE: 17- 22 ngaku RNA; 17: PN: US20040005570 PAGE: 20 ngaku R NA; 17: PN: US20040014047 PAGE: 20 ngaku R NA; 17: PN: US20040 014050 PAGE: 20 ngaku R NA; 18: PN: US20030198965 PAGE: 19 ngaku R NA; 18: PN: US20040014699 PAGE: 20 ngaku R NA; 19: PN: US20040006029 PAGE: 23 ngaku R NA; 19: PN: WO03106645 PAGE: 71 ngaku R NA; 59: PN: US20030166592 PAGE: 15 ngaku RNA; 6: PN: WO2005006958 PAGE: 62 ngaku R NA; 83: PN: US20040171566 PAGE: 18 ngaku R NA; 8: PN: WO2005007825
PAGE: 62 ngaku R NA; 90: PN: US20040005707 PAGE: 20 ngaku R NA; N4-Benzoil-2′-O-methoxyethyl-5′-O-dimethoxytriyl-5-
methylcytidine
| Properti kasedhiya |
| Thermal |
Thermal
| Properti | Nilai | kahanan | Sumber |
| Titik Lebur | 107-110 °C | (1) CAS | |
(1) Penjarla, Srishylam; Nukleosida, Nukleotida & Asam Nukleat, (2018), 37(4), 232-247, CAplus
Spectra kasedhiya
1H NMR
13C NMR
| Properti kasedhiya |
| biologi |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur Gegandhengan |
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 291 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 644 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 3690 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 15600 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 23700 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 24800 | pH 6; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 23300 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 14100 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 3010 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 558 | 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 | 569 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 1260 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 7210 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 30400 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 46300 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 48500 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 45500 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 27500 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 5890 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 1090 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 4.16 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 4.50 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 5.26 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 5.88 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 6.07 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 6.09 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 6.06 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 5.84 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 5.17 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 4.44 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 6,093±0,720 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 1,3 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,011 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,0 x 10-3 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 8,7 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,1 x 10-4 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan massa | 1,4 x 10-4 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-4 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,4 x 10-4 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,3 x 10-4 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,1 x 10-3 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,8 x 10-3 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,4 x 10-4 g/L | Banyu Unbuffered pH 6,97; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 1,8 x 10-7 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,5 x 10-5 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 6,9 x 10-6 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,2 x 10-6 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,9 x 10-7 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,9 x 10-7 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,8 x 10-7 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,9 x 10-7 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,2 x 10-7 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,5 x 10-6 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 8,0 x 10-6 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,9 x 10-7 mol/L | Banyu Unbuffered pH 6,97; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 721.80 | ||
| pKa | 8.60±0.40 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3,87±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 | 1,26±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 572,5±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 | 15 | (1) ACD | |
| Properti | Nilai | kahanan | Sumber |
| H. Akseptor | 12 | (1) ACD | |
| H. Donor | 2 | (1) ACD | |
| H Jumlah Donor / Akseptor | 14 | (1) ACD | |
| logP | 6,093±0,720 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 721.80 |
(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 | 137 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
| Kode | Pranyatan Bebaya | Sumber |
| H335 | Bisa nyebabake gangguan ambegan | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
| H319 | Nimbulake iritasi mata sing serius | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
| H315 | Nimbulake iritasi kulit | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
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