C15H21N5O6 Guanosine, 2'-O-methyl-N-(2-methyl-1-oxopropyl)- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 367.36 ib | - |
| Ceev (Predicted) | 1.68 ± 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(CO)C(O)C3OC
Isomeric SMILES O(C)[C@H]1[C@H](N2C3=C(N=C2)C(=O)N=C(NC(C(C)C)=O)N3)O[C@H](CO)[C@H]1O
InChI
InChI = 1S/C15H21N5O6/c1-6(2)12(23)18-15-17-11-8(13(24)19-15)16-5-20(11)14-10(25-3)9(22)7(4-21)251-7,25-14/h 22H,4H2,1-3H3,(H2,17,18,19,23,24)/t7-,9-,10-,14-/m1/s1
InChI Key
RPULCYXEYODQOG-AKAIJSEGSA-N
2 Lwm lub npe rau cov khoom no
2′-O-Methyl-N-(2-methyl-1-oxopropyl) guanosine (ACI);N2- Isobutyryl-2'-O-methylguanosine
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 | 1.0 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | 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 | 2.12 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 8.67 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | 12.6 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | 13.3 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | 13.3 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | 13.3 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | 13.2 | pH 7; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 12.5 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 7.85 ib | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | 1.76 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logD | -1.26 | pH 1; Kub: 25 ° C | (1) ACD |
| logD | -0.65 Nws | pH 2; Kub: 25 ° C | (1) ACD |
| logD | -0.49 Nws | pH 3; Kub: 25 ° C | (1) ACD |
| logD | -0.47 Nws | pH 4; Kub: 25 ° C | (1) ACD |
| logD | -0.46 | pH 5; Kub: 25 ° C | (1) ACD |
| logD | -0.46 | pH 6; Kub: 25 ° C | (1) ACD |
| logD | -0.47 Nws | pH 7; Kub: 25 ° C | (1) ACD |
| logD | -0.49 Nws | pH 8; Kub: 25 ° C | (1) ACD |
| logD | -0.69 | pH 9; Kub: 25 ° C | (1) ACD |
| logD | -1.34 | pH 10; Kub: 25 ° C | (1) ACD |
| logP | -0.464 ± 0.636 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 0.55 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.5 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.84 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.59 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.55 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.55 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.55 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.55 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.59 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.96 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.4 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.55 g / L | Unbuffered Dej pH 6.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.5 x 10-3 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 9.6 x 10-3 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.3 x 10-3 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-3 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-3 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-3 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 1.5 x 10-3 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-3 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-3 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.6 x 10-3 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.012 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.5 x 10-3 mol / L | Unbuffered Dej pH 6.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 367.36 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 | 1.68 ± 0.1g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 217.6 ± 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 | 6 | (1) ACD | |
| H Txais | 11 | (1) ACD | |
| H Pub | 4 | (1) ACD | |
| H Pub/Acceptor Sum | 15 | (1) ACD | |
| logP | -0.464 ± 0.636 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 367.36 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 | 147 A2 | (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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