Purine
Basic information
- CAS
120-73-0- Standard SMILES
c1ncc2[nH]cnc2n1- InChIKey
KDCGOANMDULRCW-UHFFFAOYSA-N- Molecular formula
- C5H4N4
- Average molar mass
- 120.11 g/mol
- Monoisotopic mass
- 120.04359615
Overview
7H-purine is the 7H-tautomer of purine. It is a tautomer of a 1H-purine, a 3H-purine and a 9H-purine.
Names & identifiers
- Preferred name
- Purine
- IUPAC
- 7H-purine
- English name
- Purine
- Molecular formula
- C5H4N4
- Molecular weight
- 120.11
Names & synonyms
Purine7H-Purine120-73-01H-Purinebeta-PurinePurine baseNSC-753W60KTZ3IZYDTXSID5074470CHEBI:17258CHEBI:35586NSC753
Show more names
X 128NSC 753Purine 98%Purine,99%
CHEBI:35589RefChem:870371DTXCID1033539CHEBI:35584204-421-29H-Purine149297-77-8Isopurine
Database identifiers
- CAS
120-73-0- PubChem CID
- 1044
- DTXSID
DTXSID5074470- ChEMBL
CHEMBL302239- ChEBI
CHEBI:17258- UNII
- W60KTZ3IZY
- EC Number
- 204-421-2
- Nikkaji
- J5.332E
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 105
Experimental & physicochemical properties
LogP
-0.37
-0.21
Solubility500.0 mg/mL
Melting Point214 °C
Physical DescriptionSolid
Collision Cross Section
114.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
125.4 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
121.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
121.7 Ų [M+H]+
Physicochemical properties
- Melting point
- 214 · 214-217 °C (lit.)
- Boiling point
- 214.09 °C · 214.09°C (rough estimate)
- Density
- 1.3106 · 1.3106 (rough estimate)
- refractive index
- 1.738 · 1.7380 (estimate)
- storage temp.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- UO7450000
- hs_code
- 29335995
- Toxicity
- LD50 intraperitoneal in rat: 800mg/kg
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
Applications
UsesPurine can be used human immunogenic epitopes of H,K, and E human endogenous retroviruses.
UsesPurine can undergo direct C-H functionalization in the presence of palladium catalyst to form various biologically important products.
UsesOrganic synthesis, metabolism, and biochemi- cal research. (2) One of a number of basic compounds found in living matter and having a purine-type molecular structure.
General DescriptionPurine is a heterocyclic organic compound constituting a pyrimidine ring fused to an imidazole ring.
Upstream & downstream products
Upstream raw materials
Related reactions
75 records
Compound notes
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