![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI) Kiʻi Hōʻikeʻike](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI)
| Na Waiwai Kino Nui | Waiwai | Kūlana |
| Kaumaha Molekala | 687.74 | - |
| ʻAiʻa (Wanamua) | 1.32±0.1 g/cm3 | Ka mahana: 20 °C;Paʻi: 760 Torr |
| pKa (Wanamua) | 7.87±0.43 | ʻO ka Mahaʻawaʻawa loa: 25 °C |
Canonical SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OC)C=7C=CC=CC7
NĀ ʻAʻO ʻIsomeric
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC =CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6) C7=CC=CC=C7
InChI
InChI=1S/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9-13-26,28-16-20-30(48- 2)21-17-28)50-22-31-33(45)34(49-3)38(51-31)44-24-42-32-35(40-23-41-36(32) 44)43-37(46)25-10-6-4-7-11-25/h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40 ,41,43,46)/t31-,33-,
34-,38-/m1/s1
InChI Ki
SAHDAQOZNKZCC-CJEGOSRCSA-N
1 inoa ʻē aʻe no kēia mea
N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyladenosine (ACI)
Loaʻa ka Spectra
1H NMR
13C NMR
Mass
Loaʻa nā waiwai
olaola
Kemika
ʻO ka mānoanoa
Lipinski
Hoʻonohonoho pili
olaola
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ke kumu bioconcentration | 47800 | pH 1;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.63 x 105 | pH 2;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2.16 x 105 | pH 3;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2.23 x 105 | pH 4;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2.23 x 105 | pH 5;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 2.18 x 105 | pH 6;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.79 x 105 | pH 7;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 64900 | pH 8;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 10600 | pH 9;Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 3110 | 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 | 50200 | pH 1;Mahana: 25 °C | (1) ACD |
| Koc | 1.71 x 105 | pH 2;Mahana: 25 °C | (1) ACD |
| Koc | 2.26 x 105 | pH 3;Mahana: 25 °C | (1) ACD |
| Koc | 2.34 x 105 | pH 4;Mahana: 25 °C | (1) ACD |
| Koc | 2.34 x 105 | pH 5;Mahana: 25 °C | (1) ACD |
| Koc | 2.29 x 105 | pH 6;Mahana: 25 °C | (1) ACD |
| Koc | 1.88 x 105 | pH 7;Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| Koc | 68000 | pH 8;Mahana: 25 °C | (1) ACD |
| Koc | 11200 | pH 9;Mahana: 25 °C | (1) ACD |
| Koc | 3260 | pH 10;Mahana: 25 °C | (1) ACD |
| logD | 6.67 | pH 1;Mahana: 25 °C | (1) ACD |
| logD | 7.21 | pH 2;Mahana: 25 °C | (1) ACD |
| logD | 7.33 | pH 3;Mahana: 25 °C | (1) ACD |
| logD | 7.34 | pH 4;Mahana: 25 °C | (1) ACD |
| logD | 7.34 | pH 5;Mahana: 25 °C | (1) ACD |
| logD | 7.33 | pH 6;Mahana: 25 °C | (1) ACD |
| logD | 7.25 | pH 7;Mahana: 25 °C | (1) ACD |
| logD | 6.80 | pH 8;Mahana: 25 °C | (1) ACD |
| logD | 6.02 | pH 9;Mahana: 25 °C | (1) ACD |
| logD | 5.49 | pH 10;Mahana: 25 °C | (1) ACD |
| logP | 7.344±0.723 | Mahana: 25 °C | (1) ACD |
| Hoʻoheheʻe i loko o ka nui | 2.7 x 10-6 g/L | Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 1.2 x 10-5 g/L | pH 1;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.7 x 10-6 g/L | pH 2;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 2.8 x 10-6 g/L | pH 3;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 2.8 x 10-6 g/L | pH 4;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 2.8 x 10-6 g/L | pH 5;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 2.8 x 10-6 g/L | pH 6;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.4 x 10-6 g/L | pH 7;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 9.6 x 10-6 g/L | pH 8;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 5.7 x 10-5 g/L | pH 9;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 1.9 x 10-4 g/L | pH 10;Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 3.4 x 10-6 g/L | Wai hoʻopaʻa ʻole pH 7.00;Mahana: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 3.9 x 10-9 mol/L | Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.8 x 10-8 mol/L | pH 1;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 5.4 x 10-9 mol/L | pH 2;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 4.1 x 10-9 mol/L | pH 3;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 4.0 x 10-9 mol/L | pH 4;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 4.0 x 10-9 mol/L | pH 5;Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| Molar Solubility | 4.0 x 10-9 mol/L | pH 6;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 4.9 x 10-9 mol/L | pH 7;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol/L | pH 8;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 8.3 x 10-8 mol/L | pH 9;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 2.8 x 10-7 mol/L | pH 10;Mahana: 25 °C | (1) ACD |
| Molar Solubility | 4.9 x 10-9 mol/L | Wai hoʻopaʻa ʻole pH 7.00;Mahana: 25 °C | (1) ACD |
| Kaumaha Molekala | 687.74 | ||
| pKa | 7.87±0.43 | ʻO ka Mahaʻawaʻawa loa: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | 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 | 1.32±0.1 g/cm3 | Ka mahana: 20 °C;Paʻi: 760 Torr | (1) ACD |
| Mola Volume | 518.5±7.0 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 | 12 | (1) ACD | |
| H Ka poe e ae | 12 | (1) ACD | |
| H Kokua | 2 | (1) ACD | |
| H Hāʻawi/Acceptor Sum | 14 | (1) ACD | |
| logP | 7.344±0.723 | Mahana: 25 °C | (1) ACD |
| Kaumaha Molekala | 687.74 |
(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 | 139 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
Loaʻa ka Spectra
13C NMR
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