C11H15N5O4 Adénosin, 2′-O-métil- (7CI, 8CI, 9CI, ACI)
Nomer pendaptaran CAS
2140-79-6
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 281.27 | - |
| Titik Lebur (Percobaan) | 204-206 °C | - |
| Titik didih (diprediksi) | 623,8±65,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,84±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 13.13±0.70 | Suhu Paling Asam: 25 °C |
SMILES Canonical
OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OC)C1O
Isomerik SMILES
O(C)[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](CO)[C@H]1O
InChI
InChI= 1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13- 3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7- ,8-,11-/m1/s1
InChI Key
FPUGCISOLXNPPC-IOSLPCCCSA-N
2 Ngaran séjén pikeun Zat ieu
2'-O-Metiladénosin (ACI); Cordysinin B
Pasipatan sadia
Termal
| Harta | Nilai | Sumber Kaayaan |
| Titik lebur | 204-206 °C | (1) CAS |
(1) Martinez-Montero, Saul; Éropa Journal of Kimia Organik, (2009) (19), 3265-3271, S3265 / 1-S3265 / 23, CAplus
Spéktra sadia
1 H NMR
13 C NMR
IR
Massa
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 | 1.78 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.97 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.99 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.99 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.99 | pH 9; Suhu: 25 °C | (1) ACD |
| Sumber Kaayaan Nilai Harta |
| Faktor Biokonsentrasi 1,99 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 | 4.54 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 26.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 51.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 56.4 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 57.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 57.1 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 57.1 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 57.0 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | -1.70 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | -1.25 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | -0.40 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 0.36 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 0.65 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 0.69 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 0.70 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 0.70 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 0.70 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 0.70 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 0,697±0,596 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 3,7 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 886 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 309 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 45 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 7,9 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,9 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,7 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,7 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Massa kaleyuran | 3,7 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,7 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,7 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,7 g/L | Cai Unbuffered pH 8,07; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 0,013 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,15 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,10 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,16 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,028 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 0,014 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| 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 8,07; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 281.27 | ||
| pKa | 13.13±0.70 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3,82±0,10 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 2,02 x 10-16 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 | 1,84±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 152,5±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 | Sumber Kaayaan |
| Bébas Rotatable Beungkeut | 5 | (1) ACD |
| H Akséptor | 9 | (1) ACD |
| H Donor | 4 | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| H Donor / Akséptor Jumlah | 13 | (1) ACD | |
| logP | 0,697±0,596 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 281.27 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 129 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | Sumber |
| Titik didih | 623,8±65,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 97,11±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 331,0±34,3 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1 H NMR
13 C NMR
| Kodeu | Pernyataan Hazard | Sumber |
| H303 | Bisa ngabahayakeun lamun ditelan | Ahli Curated |
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