![C41H43N3O9 sitidin, n-benzoil-5′-o- [bis (4-metoksifenil) phenylmethyl] -2′-o- (2-methoxyethyl) -5-metil- (9ci, ACI) H335, H319, H315](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H43N3O9 Cytidine, N-Benzoyl-5′-o- [BIS (4-methoxyphenyl) phenylmethyl] -2′-o- (2-methoxyethyl) -5-methyl- (9ci, ACI) H335, H319, H315 Gambar H315 (9ci, ACI) H335, H319, H315 H315](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine.jpg)
C41H43N3O9 sitidin, n-benzoil-5′-o- [bis (4-metoksifenil) phenylmethyl] -2′-o- (2-methoxyethyl) -5-metil- (9ci, ACI) H335, H319, H315
| Sifat fisik utama | Nilai | Kondisi |
| Berat molekul | 721.80 | - |
| Leluh Titik (Eksperimental) | 107-110 ° C. | - |
| Kepadatan (diprediksi) | 1,26 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| pKa (diprediksi) | 8,60 ± 0,40 | Sebagian besar suhu asam: 25 ° C |
Canonical SMILES 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
Senyum isomer
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 = C6 C (OC) C = C4) (C5 = C2
Inci
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 (53-36 (51-24-23-48-2) 35 (45) (53-39) (53-39) (53-39) (53-39-39 (53-24-23-3 (53-24-23 (53-23-3 (53-23-3 (53-23-3 (53-23-3 (53-23-3 (53-23-3 (53-23-3 (53-23-3
-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, 42,45,4)/TE34.26.26H2,1-4H3, (H, 42.42.4.46)/TH3H2.14H2.14H3, H, 42.4.46.46.4H2.14H2.14H2.4H3, 42.4H3, 42.24H2.14H2.4H2.4H3, 4, 42.24H2, 5-, 36-, 39-/M1/S1
Kunci Inchi
Byscluaikfefah-lzurgkrnsa-n
23 nama lain untuk zat ini
N-Benzoyl-5′-o- [bis (4-metoksyphenyl) fenilmetil] -2′-o- (2-metoksietil) -5-metilcytidine (ACI); 10: PN: WO03084478 Halaman: 57 diklaim RNA; 12: PN: US20030170636 Halaman: 17 Diklaim R NA; 13: PN: US20030212017 Halaman: 19 Diklaim R NA; 14: PN: US20030
211606 Halaman: 19 mengklaim r na; 15: PN: US20040005569 Halaman: 22 Diklaim R NA; 16: PN: US20040006030 Halaman: 22 Diklaim R NA; 16: PN: US20040014048 Halaman: 20 Diklaim R NA; 17: PN: US20030171313 Halaman: 9 Diklaim R NA; 17: PN: US20040005565 Halaman: 17-22 Klaim RNA; 17: PN: US20040005570 Halaman: 20 Diklaim R NA; 17: PN: US20040014047 Halaman: 20 Diklaim R NA; 17: PN: US20040 014050 Halaman: 20 Diklaim R NA; 18: PN: US20030198965 Halaman: 19 Diklaim R NA; 18: PN: US20040014699 Halaman: 20 Diklaim R NA; 19: PN: US20040006029 Halaman: 23 Diklaim R NA; 19: PN: WO03106645 Halaman: 71 Diklaim R NA; 59: PN: US20030166592 Halaman: 15 diklaim RNA; 6: PN: WO2005006958 Halaman: 62 diklaim R NA; 83: PN: US20040171566 Halaman: 18 diklaim R NA; 8: PN: WO2005007825
Halaman: 62 mengklaim r na; 90: PN: US20040005707 Halaman: 20 Diklaim R NA; N4-Benzoyl-2′-O-Methoxyethyl-5′-O-Dimethoxytrityl-5-
methylcytidine
| Properti tersedia |
| Panas |
Panas
| Milik | Nilai | Kondisi | Sumber |
| Titik lebur | 107-110 ° C. | (1) Cas | |
(1) Penjarla, Srishylam; Nukleosida, Nukleotida & Asam Nukleat, (2018), 37 (4), 232-247, Caplus
Spektrum tersedia
1H nmr
13C NMR
| Properti tersedia |
| Biologis |
| Kimia |
| Kepadatan |
| Lipinski |
| Terkait struktur |
Biologis
| Milik | Nilai | Kondisi | Sumber |
| Faktor biokonsentrasi | 291 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 644 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 3690 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 15600 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 23700 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 24800 | pH 6; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Faktor biokonsentrasi | 23300 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 14100 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 3010 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 558 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kimia
| Milik | Nilai | Kondisi | Sumber |
| Koc | 569 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 1260 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 7210 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 30400 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 46300 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 48500 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 45500 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 27500 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 5890 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 1090 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 4.16 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 4.50 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 5.26 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 5.88 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 6.07 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 6.09 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 6.06 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 5.84 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 5.17 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 4.44 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 6.093 ± 0,720 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 1,3 x 10-4 g/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,011 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 5.0 x 10-3 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 8.7 x 10-4 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 2.1 x 10-4 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan massal | 1.4 x 10-4 g/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 1,3 x 10-4 g/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 1.4 x 10-4 g/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 2.3 x 10-4 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 1.1 x 10-3 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 5.8 x 10-3 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 1.4 x 10-4 g/L | PH Air yang Tidak Terbuka 6.97; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 1,8 x 10-7 mol/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,5 x 10-5 mol/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 6,9 x 10-6 mol/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,2 x 10-6 mol/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2,9 x 10-7 mol/L | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,9 x 10-7 mol/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,8 x 10-7 mol/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,9 x 10-7 mol/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 3,2 x 10-7 mol/L | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,5 x 10-6 mol/L | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 8,0 x 10-6 mol/L | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,9 x 10-7 mol/L | PH Air yang Tidak Terbuka 6.97; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 721.80 | ||
| PKA | 8,60 ± 0,40 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
| PKA | 3,87 ± 0,20 | Paling Basa Temp: 25 ° C | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kepadatan
| Milik | Nilai | Kondisi | Sumber |
| Kepadatan | 1,26 ± 0,1 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Volume molar | 572,5 ± 7,0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Milik | Nilai | Kondisi | Sumber |
| Ikatan yang dapat diputar secara bebas | 15 | (1) ACD | |
| Milik | Nilai | Kondisi | Sumber |
| H akseptor | 12 | (1) ACD | |
| H donor | 2 | (1) ACD | |
| H donor/jumlah akseptor | 14 | (1) ACD | |
| logp | 6.093 ± 0,720 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 721.80 |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Terkait struktur
| Milik | Nilai | Kondisi | Sumber |
| Area Permukaan Kutub | 137 A2 | (1) ACD | |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Spektrum tersedia
1H nmr
13C NMR
| Kode | Pernyataan Bahaya | Sumber |
| H335 | Dapat menyebabkan iritasi pernapasan | Klasifikasi & Pelabelan Klasifikasi Kimia Eropa - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Umum, Badan Kimia Eropa (ECHA) Klasifikasi & Pelabelan Inventarisasi - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Serius |
| H319 | Menyebabkan iritasi mata yang serius | Klasifikasi & Pelabelan Klasifikasi Kimia Eropa - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Umum, Badan Kimia Eropa (ECHA) Klasifikasi & Pelabelan Inventarisasi - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Serius |
| H315 | Menyebabkan iritasi kulit | Klasifikasi & Pelabelan Klasifikasi Kimia Eropa - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Umum, Badan Kimia Eropa (ECHA) Klasifikasi & Pelabelan Inventarisasi - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Serius |
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