![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) Featured duab](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosine, N-benzoyl-5'-O-[bis (4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 687.74 ib | - |
| Ceev (Predicted) | 1.32 ± 0.1g / cm3 | Kub: 20 ° C;Xov: 760 Torr |
| pKa (Predicted) | 7.87 ± 0.43 | Feem ntau acidic kub: 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
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=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 Key
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Lwm Lub Npe rau Cov Khoom no
N-Benzoyl-5′-O-[bis (4-methoxyphenyl)phenylmethyl]-2′-O-methyladenosine (ACI)
Spectra muaj
1 H NMR
13 C NMR
Pawg
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 4 7800 | pH 1;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.63 x 105 | pH 2;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.16 x 105 | pH 3;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.23 x 105 | pH 4;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.23 x 105 | pH 5;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.18 x 105 | pH 6;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.79 x 105 | pH 7;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 6 4900 | pH 8;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 10600 ib | pH 9;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 3 110 | pH 10;Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 5 0200 | pH 1;Kub: 25 ° C | (1) ACD |
| Koc | 1.71 x 105 | pH 2;Kub: 25 ° C | (1) ACD |
| Koc | 2.26 x 105 | pH 3;Kub: 25 ° C | (1) ACD |
| Koc | 2.34 x 105 | pH 4;Kub: 25 ° C | (1) ACD |
| Koc | 2.34 x 105 | pH 5;Kub: 25 ° C | (1) ACD |
| Koc | 2.29 x 105 | pH 6;Kub: 25 ° C | (1) ACD |
| Koc | 1.88 x 105 | pH 7;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 6 8000 | pH 8;Kub: 25 ° C | (1) ACD |
| Koc | 11 200 | pH 9;Kub: 25 ° C | (1) ACD |
| Koc | ib 3260 | pH 10;Kub: 25 ° C | (1) ACD |
| logD | 6.67 ib | pH 1;Kub: 25 ° C | (1) ACD |
| logD | 7.21 ib | pH 2;Kub: 25 ° C | (1) ACD |
| logD | 7.33 ib | pH 3;Kub: 25 ° C | (1) ACD |
| logD | 7.34 ib | pH 4;Kub: 25 ° C | (1) ACD |
| logD | 7.34 ib | pH 5;Kub: 25 ° C | (1) ACD |
| logD | 7.33 ib | pH 6;Kub: 25 ° C | (1) ACD |
| logD | 7.25 Nws | pH 7;Kub: 25 ° C | (1) ACD |
| logD | 6.80 ib | pH 8;Kub: 25 ° C | (1) ACD |
| logD | 6.02 ib | pH 9;Kub: 25 ° C | (1) ACD |
| logD | 5.49 ib | pH 10;Kub: 25 ° C | (1) ACD |
| logP | 7.344 ± 0.723 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 2.7 x 10-6 g/L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.2 x 10-5 g / L | pH 1;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.7 x 10-6 g/L | pH 2;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.8 x 10-6 g/L | pH 3;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.8 x 10-6 g/L | pH 4;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.8 x 10-6 g/L | pH 5;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.8 x 10-6 g/L | pH 6;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.4 x 10-6 g/L | pH 7;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.6 x 10-6 g / L | pH 8;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.7 x 10-5 g / L | pH 9;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.9 x 10-4 g/L | pH 10;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.4 x 10-6 g/L | Unbuffered Dej pH 7.00;Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 3.9 x 10-9 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.8 x 10-8 mol / L | pH 1;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.4 x 10-9 mol / L | pH 2;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.1 x 10-9 mol / L | pH 3;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.0 x 10-9 mol / L | pH 4;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.0 x 10-9 mol / L | pH 5;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 4.0 x 10-9 mol / L | pH 6;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.9 x 10-9 mol / L | pH 7;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol / L | pH 8;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 8.3 x 10-8 mol / L | pH 9;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.8 x 10-7 mol / L | pH 10;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.9 x 10-9 mol / L | Unbuffered Dej pH 7.00;Kub: 25 ° C | (1) ACD |
| Molecular Luj | 687.74 ib | ||
| pKa | 7.87 ± 0.43 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 1.39 ± 0.10 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.32 ± 0.1g / cm3 | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
| Molar Volume | 518.5 ± 7.0 cm3/mol | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 12 | (1) ACD | |
| H Txais | 12 | (1) ACD | |
| H Pub | 2 | (1) ACD | |
| H Pub/Acceptor Sum | 14 | (1) ACD | |
| logP | 7.344 ± 0.723 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 687.74 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 139 A 2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
Spectra muaj
13 C NMR
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