C42H39N3O8 Teu acan ditugaskeun
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 713.78 | - |
| Kapadetan (diprediksi) | 1,315±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 8.23±0.10 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(COC(C=5C=CC=CC5)(C6=CC=C(OC )C=C6)C7=CC=C(OC)C=C7)C(O)C4
Isomerik SMILES
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC=3C4=C(C=CC3)C=CC=C4)=O)C (=O)NC2=O)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C 7=CC=CC=C7
InChI
InChI=1S/C42H39N3O8/c1-50-32-19-15-30(16-20-32)42(29-12-4-3-5-13-29,31-17-21-33(51- 2)22-18-31)52-26-37-36(46)23-38(53-37)4 5-25-35(40(48)44-41(45)49)39(47)43 -24-28-11-8-10-27-9-6-7-14-34(27)28/h3-22,25,36-38,46H,23-24,26H2,1-2H3,( H,43,47) (H,44,48,49)/t36-,37+,38+/m0/s1
InChI Key
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Pasipatan sadia |
| Biologis |
| Pasipatan sadia |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
Biologis
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 41700 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41700 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41700 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41700 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41700 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 41200 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 36900 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 18100 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 3290 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 718 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | kaayaan | Sumber |
| Koc | 70600 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 70600 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 70600 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 70600 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 70500 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 69700 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 62400 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 30600 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 5560 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 1210 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 3; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| logD | 6.38 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 6.38 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 6.33 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 6.02 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 5.28 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 4.62 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 6,382±0,644 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 5,1 x 10-7 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,1 x 10-7 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,1 x 10-7 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,1 x 10-7 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,1 x 10-7 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,1 x 10-7 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,1 x 10-7 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,7 x 10-7 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,1 x 10-6 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 6,4 x 10-6 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,9 x 10-5 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,7 x 10-7 g/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 7,1 x 10-10 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,1 x 10-10 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,1 x 10-10 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,1 x 10-10 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,1 x 10-10 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,1 x 10-10 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,2 x 10-10 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 8,0 x 10-10 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,6 x 10-9 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 9,0 x 10-9 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,1 x 10-8 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 8,0 x 10-10 mol / L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Beurat Molekul | 713.78 | ||
| pKa | 8.23±0.10 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,315±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 542,7±3,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 13 | (1) ACD | |
| H Akséptor | 11 | (1) ACD | |
| H Donor | 3 | (1) ACD | |
| H Donor / Akséptor Jumlah | 14 | (1) ACD | |
| logP | 6,382±0,644 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 713.78 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 136 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
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![C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl) -5-methyl- (9CI, ACI) H335, H319, H315](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine-300x300.jpg)
![C34H39N3O8 Sitidin, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methox yethyl)-5-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/C34H39N3O8-Cytidine-300x300.jpg)
![C33H39N5O6 L-Ornithinamide, N-[(9H-fluorén-9-ylmethoxy)karbonil]-L-valyl-N5- (aminocarbonyl) -N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide-300x300.jpg)
![C42H52N5O9P Sitidin, N-asetil-5′-O- [bis(4-metoksifenil)fenilmétil]-2′-O- métil-, 3′ – [2-sianoétil N,N-bis(1-métilétil)fosforamidit] ( ACI)](https://cdn.globalso.com/nvchem/C42H52N5O9P-Cytidine-300x300.png)