C42H39N3O8 ʻAʻole i hāʻawi ʻia
| Na Waiwai Kino Nui | Waiwai | Kūlana |
| Kaumaha Molekala | 713.78 | - |
| ʻAiʻa (Wanamua) | 1.315±0.06 g/cm3 | Ka mahana: 20 °C;Paʻi: 760 Torr |
| pKa (Wanamua) | 8.23±0.10 | ʻO ka Mahaʻawaʻawa loa: 25 °C |
Canonical SMILES 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
NĀ ʻAʻO ʻIsomeric
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 Ki
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Loaʻa nā waiwai |
| olaola |
| Loaʻa nā waiwai |
| Kemika |
| ʻO ka mānoanoa |
| Lipinski |
| Hoʻonohonoho pili |
olaola
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ke kumu bioconcentration | 41700 | pH 1;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 41700 | pH 2;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 41700 | pH 3;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 41700 | pH 4;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 41700 | pH 5;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 41200 | pH 6;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 36900 | pH 7;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 18100 | pH 8;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 3290 | pH 9;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 718 | pH 10;Mahana: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kemika
| Waiwai | Waiwai | Kūlana | Puna |
| Koc | 70600 | pH 1;Mahana: 25 °C | (1) ACD |
| Koc | 70600 | pH 2;Mahana: 25 °C | (1) ACD |
| Koc | 70600 | pH 3;Mahana: 25 °C | (1) ACD |
| Koc | 70600 | pH 4;Mahana: 25 °C | (1) ACD |
| Koc | 70500 | pH 5;Mahana: 25 °C | (1) ACD |
| Koc | 69700 | pH 6;Mahana: 25 °C | (1) ACD |
| Koc | 62400 | pH 7;Mahana: 25 °C | (1) ACD |
| Koc | 30600 | pH 8;Mahana: 25 °C | (1) ACD |
| Koc | 5560 | pH 9;Mahana: 25 °C | (1) ACD |
| Koc | 1210 | pH 10;Mahana: 25 °C | (1) ACD |
| logD | 6.38 | pH 1;Mahana: 25 °C | (1) ACD |
| logD | 6.38 | pH 2;Mahana: 25 °C | (1) ACD |
| logD | 6.38 | pH 3;Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| logD | 6.38 | pH 4;Mahana: 25 °C | (1) ACD |
| logD | 6.38 | pH 5;Mahana: 25 °C | (1) ACD |
| logD | 6.38 | pH 6;Mahana: 25 °C | (1) ACD |
| logD | 6.33 | pH 7;Mahana: 25 °C | (1) ACD |
| logD | 6.02 | pH 8;Mahana: 25 °C | (1) ACD |
| logD | 5.28 | pH 9;Mahana: 25 °C | (1) ACD |
| logD | 4.62 | pH 10;Mahana: 25 °C | (1) ACD |
| logP | 6.382±0.644 | Mahana: 25 °C | (1) ACD |
| Hoʻoheheʻe i loko o ka nui | 5.1 x 10-7 g/L | Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 5.1 x 10-7 g/L | pH 1;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 5.1 x 10-7 g/L | pH 2;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 5.1 x 10-7 g/L | pH 3;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 5.1 x 10-7 g/L | pH 4;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 5.1 x 10-7 g/L | pH 5;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 5.1 x 10-7 g/L | pH 6;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 5.7 x 10-7 g/L | pH 7;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 1.1 x 10-6 g/L | pH 8;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 6.4 x 10-6 g/L | pH 9;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 2.9 x 10-5 g/L | pH 10;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 5.7 x 10-7 g/L | Wai hoʻopaʻa ʻole pH 7.00;Mahana: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 7.1 x 10-10 mol/L | Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 1;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 2;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 3;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 4;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 5;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.2 x 10-10 mol/L | pH 6;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 8.0 x 10-10 mol/L | pH 7;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-9 mol/L | pH 8;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 9.0 x 10-9 mol/L | pH 9;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 4.1 x 10-8 mol/L | pH 10;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 8.0 x 10-10 mol/L | Wai hoʻopaʻa ʻole pH 7.00;Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| Kaumaha Molekala | 713.78 | ||
| pKa | 8.23±0.10 | ʻO ka Mahaʻawaʻawa loa: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | ʻO ka mahana kumu loa: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
ʻO ka mānoanoa
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ka mānoanoa | 1.315±0.06 g/cm3 | Ka mahana: 20 °C;Paʻi: 760 Torr | (1) ACD |
| Mola Volume | 542.7±3.0 knm3/mol | Ka mahana: 20 °C;Paʻi: 760 Torr | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Waiwai | Waiwai | Kūlana | Puna |
| Nā Paʻa Hoʻololi Kūʻokoʻa | 13 | (1) ACD | |
| H Ka poe e ae | 11 | (1) ACD | |
| H Kokua | 3 | (1) ACD | |
| H Hāʻawi/Acceptor Sum | 14 | (1) ACD | |
| logP | 6.382±0.644 | Mahana: 25 °C | (1) ACD |
| Kaumaha Molekala | 713.78 |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Hoʻonohonoho pili
| Waiwai | Waiwai | Kūlana | Puna |
| Wahi Polar | 136 A2 | (1) ACD | |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Loaʻa ka Spectra
1H NMR
13C NMR
![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)
![C21H21N3O6 Timidina, α – [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)
![C50H58N7O9P Adenosine, N-benzoyl-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-(2-methoxyethyl)-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl) ) phosphoramidite] (ACI)](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine-300x300.png)
![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI)](https://cdn.globalso.com/nvchem/Substance-Detail-300x300.jpg)
![C30H30N2O8 Uridine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]- (9CI, ACI)](https://cdn.globalso.com/nvchem/C30H30N2O8-Uridine-300x300.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo-300x300.jpg)