Basic information
- Standard SMILES
c1ncc2[nH]cnc2n1- InChIKey
KDCGOANMDULRCW-UHFFFAOYSA-N- Molecular formula
- C5H4N4
- Average molar mass
- 120.11 g/mol
- Monoisotopic mass
- 120.04359613
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-753W60KTZ3IZYCHEBI:17258CHEBI:35586NSC753DTXSID5074470
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
Solubility500.0 mg/mL
Melting Point214 °C
Physical DescriptionSolid
Collision Cross Section
121.9 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)]
114.6 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.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Crystals
- pka
- 2.3 · 2.3(at 20℃)
- color
- White
- Water Solubility
- 400 g/L · 400 g/L (20 ºC)
- Merck
- 7942 · 7942
- BRN
- 3200 · 3200
- InChI
- 1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
- InChIKey
- KDCGOANMDULRCW-UHFFFAOYSA-N
- SMILES
- c1ncc2nc[nH]c2n1
- CAS DataBase Reference
- 120 · 120-73-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NCI Dictionary of Cancer Terms
- purine
- FDA UNII
- 60 KTZ3IZY · W60KTZ3IZY
- NIST Chemistry Reference
- 9 H-Purine · 9H-Purine(120-73-0)
- EPA Substance Registry System
- Purine (120-73-0)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 7450000 · UO7450000
- HS Code
- 29335995 · 29335995
- Storage Class
- 11 · 11 - Combustible Solids
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in rat: 800mg/kg
Safety & regulation
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
Downstream products
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Additional notes
DefinitionChEBI: The 9H-tautomer of purine.
DefinitionA simple nitrogenous organic molecule with a double ring structure. Members of the purine group include adenine and guanine, which are constituents of the nucleic acids, and certain plant alkaloids, such as caffeine and theobromine.
Definitionpurine: An organic nitrogenous base(see formula), sparingly soluble inwater, that gives rise to a group ofbiologically important derivatives,notably adenine and guanine,which occur in nucleotides and nucleicacids (DNA and RNA).
Related reactions
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