C11H15N5O4 Adenosine, 2'-O-methyl- (7CI, 8CI, 9CI, ACI)
CAS Registry Number
2140-79-6
| Key Physical Properties | Wearde | Betingst |
| Molekuul gewicht | 281.27 | - |
| Smeltpunt (eksperiminteel) | 204-206 °C | - |
| Kookpunt (foarsein) | 623,8±65,0 °C | Druk: 760 Torr |
| Tichtheid (foarsein) | 1,84±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (foarsein) | 13,13±0,70 | Meast soere Temp: 25 °C |
Canonical SMILES
OCC1OC(N2C= NC=3C(= NC= NC32)N)C(OC)C1O
Isomere 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 Oare nammen foar dizze stof
2′ -O-Methyladenosine (ACI);Cordysinin B
Eigenskippen beskikber
Thermal
| Besit | Wearde | Betingst Boarne |
| Smeltpunt | 204-206 °C | (1) CAS |
(1) Martinez-Montero, Saul;European Journal of Organic Chemistry, (2009)(19), 3265-3271, S3265/1-S3265/23, CAplus
Spectra beskikber
1H NMR
13C NMR
IR
Mis
Eigenskippen beskikber
Biologysk
Gemysk
Tichtheid
Lipinski
Struktuer Related
Thermal
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 1.0 | pH 1;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 2;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 3;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.0 | pH 4;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.78 | pH 5;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.97 | pH 6;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.99 | pH 7;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.99 | pH 8;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 1.99 | pH 9;Temp: 25 °C | (1) ACD |
| Property Wearde Condition Boarne |
| Biokonsintraasjefaktor 1,99 pH 10;Temp: 25 °C (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Koc | 1.0 | pH 1;Temp: 25 °C | (1) ACD |
| Koc | 1.0 | pH 2;Temp: 25 °C | (1) ACD |
| Koc | 4.54 | pH 3;Temp: 25 °C | (1) ACD |
| Koc | 26.0 | pH 4;Temp: 25 °C | (1) ACD |
| Koc | 51.0 | pH 5;Temp: 25 °C | (1) ACD |
| Koc | 56.4 | pH 6;Temp: 25 °C | (1) ACD |
| Koc | 57,0 | pH 7;Temp: 25 °C | (1) ACD |
| Koc | 57.1 | pH 8;Temp: 25 °C | (1) ACD |
| Koc | 57.1 | pH 9;Temp: 25 °C | (1) ACD |
| Koc | 57,0 | pH 10;Temp: 25 °C | (1) ACD |
| logD | -1.70 | pH 1;Temp: 25 °C | (1) ACD |
| logD | -1.25 | pH 2;Temp: 25 °C | (1) ACD |
| logD | -0.40 | pH 3;Temp: 25 °C | (1) ACD |
| logD | 0.36 | pH 4;Temp: 25 °C | (1) ACD |
| logD | 0.65 | pH 5;Temp: 25 °C | (1) ACD |
| logD | 0.69 | pH 6;Temp: 25 °C | (1) ACD |
| logD | 0,70 | pH 7;Temp: 25 °C | (1) ACD |
| logD | 0,70 | pH 8;Temp: 25 °C | (1) ACD |
| logD | 0,70 | pH 9;Temp: 25 °C | (1) ACD |
| logD | 0,70 | pH 10;Temp: 25 °C | (1) ACD |
| logP | 0.697±0.596 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3,7 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 886 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 309 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 45 g/l | pH 3;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 7,9 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,9 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,7 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,7 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Massasolubiliteit | 3,7 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,7 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,7 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,7 g/L | Unbuffered wetter pH 8,07;Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 0,013 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 3,15 mol/l | pH 1;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,10 mol/l | pH 2;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,16 mol/l | pH 3;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,028 mol/L | pH 4;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,014 mol/L | pH 5;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | pH 6;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | pH 7;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | pH 10;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 0,013 mol/L | Unbuffered wetter pH 8,07;Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 281.27 | ||
| pKa | 13,13±0,70 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | 3,82±0,10 | Meast Basic Temp: 25 °C | (1) ACD |
| Dampdruk | 2,02 x 10-16 Torr | Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,84±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molar Volume | 152,5±7,0 cm3/mol | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst Boarne |
| Frij draaibare obligaasjes | 5 | (1) ACD |
| H Aksepteurs | 9 | (1) ACD |
| H Donateurs | 4 | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| H Donor / Akseptor Sum | 13 | (1) ACD | |
| logP | 0.697±0.596 | Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 281.27 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst Boarne |
| Polar Surface Area | 129 A2 | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Besit | Wearde | Betingst | Boarne |
| Kookpunt | 623,8±65,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpy fan ferdamping | 97,11±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flash Point | 331,0±34,3 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
| Koade | Hazard Statement | Boarne |
| H303 | Kin skealik wêze as ynslikken | Expert Curated |
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