C13H19N5O5 Adénosin, 2′-O-(2-metoxyethyl)- (9CI, ACI)
Nomer pendaptaran CAS
168427-74-5
| Sipat fisik konci | Nilai | Kaayaan |
| Beurat Molekul | 325.32 | - |
| Titik didih (diprediksi) | 639,0±65,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,70±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr |
| pKa (diprediksi) | 13.12±0.70 | Suhu Paling Asam: 25 °C |
SMILES Canonical
OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OCCOC)C1O
Isomerik SMILES
O(CCOC)[C@H]1[C@@H](O[C@H](CO)[C@H]1O)N2C=3C(N=C2)=C(N)N=CN3
InChI
InChI= 1S/C13H19N5O5/c1-21-2-3-22-10-9(20)7(4-19)23-13(10)18-6-17-8-11(14)15-5- 16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3, (H2,14,15,16)/t7-,9-,10-,13-/ m1/s1
InChI Key
PUDXUJRJLRLJIU-QYVSTXNMSA-N
1 Ngaran séjén pikeun Zat ieu
2'-O-(2-Methoxyethyl)adénosin (ACI)
Spéktra sadia
1 H NMR
13 C NMR
Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
Termal
| 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 | 1.18 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.31 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.32 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.32 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.32 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.32 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Kaayaan | Sumber |
| Koc | 1.0 | pH 1;Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 2;Suhu: 25 °C | (1) ACD |
| Koc | 3.39 | pH 3;Suhu: 25 °C | (1) ACD |
| Koc | 19.4 | pH 4;Suhu: 25 °C | (1) ACD |
| Koc | 38.0 | pH 5;Suhu: 25 °C | (1) ACD |
| Koc | 42.0 | pH 6;Suhu: 25 °C | (1) ACD |
| Koc | 42.5 | pH 7;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| Koc | 42.5 | pH 8;Suhu: 25 °C | (1) ACD |
| Koc | 42.5 | pH 9;Suhu: 25 °C | (1) ACD |
| Koc | 42.5 | pH 10;Suhu: 25 °C | (1) ACD |
| logD | -1.94 | pH 1;Suhu: 25 °C | (1) ACD |
| logD | -1.48 | pH 2;Suhu: 25 °C | (1) ACD |
| logD | -0.64 | pH 3;Suhu: 25 °C | (1) ACD |
| logD | 0.12 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | 0.41 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | 0.46 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | 0,462±0,647 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 4,2 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 999 g/l | pH 1;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 381 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 55 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 9,4 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,9 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,2 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,2 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,2 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,2 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,2 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,2 g/L | Cai Unbuffered pH 8,08;Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 0,013 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,07 mol / L | pH 1;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,17 mol / L | pH 2;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,17 mol / L | pH 3;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,029 mol / L | pH 4;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,015 mol / L | pH 5;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| Kalarutan molar | 0,013 mol / L | pH 6;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,013 mol / L | pH 7;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,013 mol / L | pH 8;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,013 mol / L | pH 9;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,013 mol / L | pH 10;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,013 mol / L | Cai Unbuffered pH 8,08;Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 325.32 | ||
| pKa | 13.12±0.70 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3,82±0,10 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 3,35 x 10-17 Torr | Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Kaayaan | Sumber |
| Kapadetan | 1,70±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
| Volume Molar | 191,2±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)
| Harta | Nilai | Kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 8 | (1) ACD | |
| H Akséptor | 10 | (1) ACD | |
| H Donor | 4 | (1) ACD | |
| H Donor / Akséptor Jumlah | 14 | (1) ACD | |
| logP | 0,462±0,647 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 325.32 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 138 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Kaayaan | Sumber |
| Titik didih | 639,0±65,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 99,17±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 340,2±34,3 °C | (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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