![C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI) Featured duab](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine.jpg)
C36H39N5O8 Guanosine, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl- N-(2-methyl-1-oxopropyl)- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 669.72 ib | - |
| Ceev (Predicted) | 1.35 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 9.16 ± 0.20 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6= CC=C(OC)C=C6)C(O)C3OC
Isomeric SMILES
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C3=C(N=C2)C(=O)N=C(NC( C(C)C)=O)N3)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC
= CC = C6
InChI
InChI = 1S/C36H39N5O8/c1-21(2)32(43)39-35-38-31-28(33(44)40-35)37-20-41(31)34-30(47-5) 29(42)27(49-34)19-48-36(22-9-7-6-8-10-2 2,23-11-15-25(45-3)16-12-23)24 13-17-26(46-4)18-14-24/h6-18,20-21,27,29-30,34,42H,19H2,1-5H3,(H2,38,39,40, 43,44)/t27-,29-,30-,34 ib
-/m1/s1
InChI Key
ISQLJOGRNUQHJX-WIFIACMTSA-N
1 Lwm Lub Npe rau Cov Khoom no
5'-O-[Bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl-N-(2-methyl-1-oxopropyl)guanosine (ACI)
| 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 | 797 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2030 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2400 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2450 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2450 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2450 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 24 20 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2170 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1070 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 195 | 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 | 3 020 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | ib 7680 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 9100 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | ib 9270 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 9290 ua | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | ib 9280 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | ib 9170 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | ib 8220 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 4 050 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 737 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 4.27 ib | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 4.68 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 4.75 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 4.76 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 4.76 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 4.76 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 4.76 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 4.71 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 4.40 Nws | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 3.66 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 4.763 ± 0.722 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 3.1 x 10-4 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.4 x 10-4 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.7 x 10-4 g/L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.1 x 10-4 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.1 x 10-4 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.1 x 10-4 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.1 x 10-4 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.1 x 10-4 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.5 x 10-4 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 7.4 x 10-4 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.9 x 10-3 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.1 x 10-4 g / L | Unbuffered Dej pH 6.99; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 4.6 x 10-7 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-6 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.5 x 10-7 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.7 x 10-7 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.6 x 10-7 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.6 x 10-7 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.6 x 10-7 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.6 x 10-7 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.2 x 10-7 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.1 x 10-6 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 5.8 x 10-6 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 4.6 x 10-7 mol / L | Unbuffered Dej pH 6.99; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 669.72 ib | ||
| pKa | 9.16 ± 0.20 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 1.73 ± 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 | 1.35 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 494.4 ± 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 | 13 | (1) ACD | |
| H Pub | 3 | (1) ACD | |
| H Pub/Acceptor Sum | 16 | (1) ACD | |
| logP | 4.763 ± 0.722 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 669.72 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 | 155A 2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
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