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![C39h37n5o7 adenosine, n-benzoyl, 5'-o- [bis (IV-methoxyphen) phenylmethyl] -2'- o-methyl- (9ci, aci) Featured image](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-Benzoyl-5'-O- [bis (IV-methoxyphen) Phenylmethyl] -2'- o-methyl- (9ci, aci)
| Key physica proprietatibus | Valor | Conditio |
| Pondus | 687,74 | - |
| Density (praedicta) | 1.32 ± 0.1 G / CM3 | Temp: XX ° C; Press: DCCLX Torr |
| Pka (praedicta) | 7.87 ± 0.43 | Most Acidic Temp: XXV ° 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
Isomeric smiles
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 = c = C7 C7
INCHI
Inchi = 1s / C39H37N5O7 / C1-47-29-18-14-27 (15-19-29) XXXIX (26-12-8-5-9-13-26,28-16-20-30 (48-2) 21-17-28) 50-22-31-33 (XLV) XXXIV (49-3) XXXVIII (51 XXXI) 44-24-42-32-35 (40-23-41-36 (XXXII) XLIV) 43-37 (XLVI) 25-10-6-4-7-11-25 / H4-21,23-24,33-34,38,45H, 22H2,1-3H3, (H, 40,41,43,46) / T31-, 33-,
34-, 38- / M1 / S1
Key Inchi
Sarhdaqoznkzcc-cjegosrcsa, n
I aliud nomen huius substantiae
N-Benzoyl, 5'-O- [bis (IV-metoxyphen) Phenylmethyl] -2' -2'-o-methyladenosine (aci)
Spectra praesto
1h NMR
13c NMR
Missa
Proprietatibus praesto
Biological
Proiectus
Densitas
Lipinski
Structuram related
Biological
| Res | Valor | Conditio | Fons |
| Bioconcentration factor | (IV) DCCLXXX | PH I; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.63 x CV | PH II; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 2.16 x CV | PH III; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 2.23 x CV | PH IV; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 2.23 x CV | PH V; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 2.18 x CV | Ph VI; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 1.79 x CV | PH VII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | (LXIV) CM | PH VIII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | (X) DC | PH IX; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | MMMCX | PH X; Temp: XXV ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Proiectus
| Res | Valor | Conditio | Fons |
| Koc | (L) CC | PH I; Temp: XXV ° C | (I) ACD |
| Koc | 1.71 x CV | PH II; Temp: XXV ° C | (I) ACD |
| Koc | 2.26 x CV | PH III; Temp: XXV ° C | (I) ACD |
| Koc | 2.34 x CV | PH IV; Temp: XXV ° C | (I) ACD |
| Koc | 2.34 x CV | PH V; Temp: XXV ° C | (I) ACD |
| Koc | 2.29 x CV | Ph VI; Temp: XXV ° C | (I) ACD |
| Koc | 1.88 x CV | PH VII; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| Koc | (LXVIII) | PH VIII; Temp: XXV ° C | (I) ACD |
| Koc | (XI) CC | PH IX; Temp: XXV ° C | (I) ACD |
| Koc | MMMCCLX | PH X; Temp: XXV ° C | (I) ACD |
| logd | 6.67 | PH I; Temp: XXV ° C | (I) ACD |
| logd | 7.21 | PH II; Temp: XXV ° C | (I) ACD |
| logd | 7.33 | PH III; Temp: XXV ° C | (I) ACD |
| logd | 7.34 | PH IV; Temp: XXV ° C | (I) ACD |
| logd | 7.34 | PH V; Temp: XXV ° C | (I) ACD |
| logd | 7.33 | Ph VI; Temp: XXV ° C | (I) ACD |
| logd | 7.25 | PH VII; Temp: XXV ° C | (I) ACD |
| logd | 6,80 | PH VIII; Temp: XXV ° C | (I) ACD |
| logd | 6.02 | PH IX; Temp: XXV ° C | (I) ACD |
| logd | 5.49 | PH X; Temp: XXV ° C | (I) ACD |
| logp | 7,344 ± 0.723 | Temp: XXV ° C | (I) ACD |
| Missam intrinsecam solubility | X 10-6 G / l | Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-5 X 10-5 g / l | PH I; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-6 G / l | PH II; Temp: XXV ° C | (I) ACD |
| Missam solubility | 2.8 x 10-6 g / l | PH III; Temp: XXV ° C | (I) ACD |
| Missam solubility | 2.8 x 10-6 g / l | PH IV; Temp: XXV ° C | (I) ACD |
| Missam solubility | 2.8 x 10-6 g / l | PH V; Temp: XXV ° C | (I) ACD |
| Missam solubility | 2.8 x 10-6 g / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-6 G / l | PH VII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 9.6 x 10-6 g / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 5.7 x 10-5 g / l | PH IX; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-4 X 10-4 g / l | PH X; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-6 G / l | Unbuffered aqua PH 7.00; Temp: XXV ° C | (I) ACD |
| Molaris intrinsecam solubility | 3,9 x 10-9 Mol / l | Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-8 Mol / l | PH I; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 5.4 x 10-9 Mol / l | PH II; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 4.1 x 10-9 Mol / l | PH III; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 4.0 X 10-9 Mol / l | PH IV; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 4.0 X 10-9 Mol / l | PH V; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| Molaris solubility | 4.0 X 10-9 Mol / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 4.9 x 10-9 Mol / l | PH VII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 10-8 Mol / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 8.3 x 10-8 Mol / l | PH IX; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.8 x 10-7 Mol / l | PH X; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 4.9 x 10-9 Mol / l | Unbuffered aqua PH 7.00; Temp: XXV ° C | (I) ACD |
| Pondus | 687,74 | ||
| PKA | 7.87 ± 0.43 | Most Acidic Temp: XXV ° C | (I) ACD |
| PKA | 1.39 ± 0.10 | Maxime basic temp: XXV ° | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densitas
| Res | Valor | Conditio | Fons |
| Densitas | 1.32 ± 0.1 G / CM3 | Temp: XX ° C; Press: DCCLX Torr | (I) ACD |
| Molaris volumine | 518.5 ± 7.0 CM3 / mol | Temp: XX ° C; Press: DCCLX Torr | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Lipinski
| Res | Valor | Conditio | Fons |
| Sponte Rotatable vincula | 12 | (I) ACD | |
| H acceptors | 12 | (I) ACD | |
| H donos | 2 | (I) ACD | |
| H donator / Acceptor Sum | 14 | (I) ACD | |
| logp | 7,344 ± 0.723 | Temp: XXV ° C | (I) ACD |
| Pondus | 687,74 |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Structuram related
| Res | Valor | Conditio | Fons |
| Polar superficies regio | CXXXIX A2 | (I) ACD | |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra praesto
1h NMR
Spectra praesto
13c NMR
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