C17H25N5O7 Guanosin, 2′-O-(2-metoxyethyl)-N-(2-métil-1-oxopropyl)- (9CI, A CI)
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 411.41 | - |
| Titik Lebur (Percobaan) | 137-139,2 °C | - |
| Kapadetan (diprediksi) | 1,60±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 8,68±0,20 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C1N=C(NC(=O)C(C)C)NC2=C1N=CN2C3OC(CO)C(O)C3OCCOC
Isomerik SMILES O=C1C2=C(N(C=N2)[C@H]3[C@H](OCCOC)[C@H](O)[C@@H](CO)O3)NC(NC(C(C)C)=O)=N1
InChI
InChI=1S/C17H25N5O7/c1-8(2)14(25)20-17-19-13-10(15(26)21-17)18 -7-22(13)16-12(28-5-4-27-3)11(24)9(6-23)29-16/h7-9,11-12,16,23- 24H,4-6H2,1-3H3,(H2,19,20,21,25,26)/t9-,11-,12-,16-/m1/s1
Konci InChI
IZOOGJIUOCHAAY-UBEDBUPSSA-N
1 Ngaran séjén pikeun Zat ieu
2′-O-(2-Methoxyethyl)-N-(2-methyl-1-oxopropyl)guanosine (ACI)
| Pasipatan sadia |
| Termal |
Termal
| Harta | Nilai | kaayaan | Sumber |
| Titik lebur | 137-139,2 °C | (1) CAS | |
(1) Taj, Shabbir Ali S.; Nukléosida, Nukléotida & Asam Nukléat, (2008), 27(9), 1024-1033, CAplus
Spéktra sadia
1H NMR
13C NMR
IR
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
Biologis
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | kaayaan | Sumber |
| Koc | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 1.01 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 5.81 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 11.4 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 12.6 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 12.7 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 12.5 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 10.6 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 4.20 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | -2.44 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | -1.60 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | -0.84 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | -0.55 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | -0.50 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | -0.50 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | -0.51 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | -0.58 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | -0.98 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | -1.76 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | -0,497±0,633 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 0,58 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 49 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 7,0 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,2 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,62 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,58 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,58 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,58 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,70 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 10 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Massa kaleyuran | 0,58 g/L | Cai Unbuffered pH 5,98; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,4 x 10-3 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,12 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,017 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,0 x 10-3 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,5 x 10-3 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,4 x 10-3 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,4 x 10-3 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,4 x 10-3 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-3 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,2 x 10-3 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,025 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,4 x 10-3 mol / L | Cai Unbuffered pH 5,98; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 411.41 | ||
| pKa | 8,68±0,20 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3.05±0.20 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,60±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 256,2±7,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 9 | (1) ACD | |
| H Akséptor | 12 | (1) ACD | |
| H Donor | 4 | (1) ACD | |
| H Donor / Akséptor Jumlah | 16 | (1) ACD | |
| logP | -0,497±0,633 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 411.41 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 157 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
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