![C36H39N5O8 Guanosin, 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 Guanosin, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI) Fremhævet billede](https://cdn.globalso.com/nvchem/C36H39N5O8-Guanosine.jpg)
C36H39N5O8 Guanosin, 5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 669,72 | - |
| Densitet (forudsagt) | 1,35 ± 0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 9,16±0,20 | Mest sure temperatur: 25 °C |
Kanoniske 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
Isomere 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
-/m1/s1
InChI-nøgle
ISQLJOGRNUQHJX-WIFIACMTSA-N
1 Andet navn for dette stof
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyl-N-(2-methyl-1-oxopropyl)guanosin (ACI)
| Tilgængelige ejendomme |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 797 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2030 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2400 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2450 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2450 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2450 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2420 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2170 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1070 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 195 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 3020 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 7680 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 9100 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 9270 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 9290 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 9280 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 9170 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 8220 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 4050 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 737 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 4,27 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 4,68 | pH 2; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 4,75 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 4,76 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 4,76 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 4,76 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 4,76 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 4,71 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 4,40 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 3,66 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,763±0,722 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 3,1 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,4 x 10-4 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,7 x 10-4 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,1 x 10-4 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,1 x 10-4 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,1 x 10-4 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,1 x 10-4 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,1 x 10-4 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,5 x 10-4 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 7,4 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,9 x 10-3 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,1 x 10-4 g/L | Ubufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 4,6 x 10-7 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10⁻⁶ mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,5 x 10-7 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,7 x 10-7 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,6 x 10-7 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,6 x 10-7 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,6 x 10-7 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,6 x 10-7 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,2 x 10-7 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10⁻⁶ mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,8 x 10⁻⁶ mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 4,6 x 10-7 mol/L | Ubufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 669,72 | ||
| pKa | 9,16±0,20 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 1,73 ± 0,10 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,35 ± 0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 494,4±7,0 cm3/mol | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 12 | (1) ACD | |
| H-acceptorer | 13 | (1) ACD | |
| H-donorer | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 16 | (1) ACD | |
| logP | 4,763±0,722 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 669,72 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 155 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tilgængelige spektre
1H-NMR
13C NMR
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