Structural formula
Business number | 03CR |
---|---|
Molecular formula | C5H4N4 |
Molecular weight | 120.11 |
label |
Purine (reagent), purine, imidazopyrimidine, 7H-imidazole[4,5-d]pyrimidine, 1H-Purine, 3,5,7-Triazaindole, 6H-Imidazo[4,5-d]pyrimidine, 7H-Purine, beta-Purine, Imidazo(4,5-d)pyrimidine, Isopurine, NSC 753, Heterocyclic compounds |
Numbering system
CAS number:120-73-0
MDL number:MFCD00079221
EINECS number:204-421-2
RTECS number:UO7450000
BRN number:3200
PubChem number:24898231
Physical property data
None yet
Toxicological data
1. Acute toxicity: rat peritoneal cavity LD50: 800mg/kg
2. Oncogenic toxicity: rat subcutaneous TDLO: 156mg/kg/8W-I
3. Mutagenic toxicity: E. coli phage inhibitory ability: 1g/L
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 32.80
2. Molar volume (cm3/mol): 81.5
3. Isotonic specific volume (90.2K ): 253.1
4. Surface tension (dyne/cm): 92.8
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 13.00
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 4
6. Topological molecule polar surface area 54.5
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 105
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None yet
Storage method
None yet
Synthesis method
None yet
Purpose
None yet