2,6-Diaminopurine
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Basic information
- CAS
133762-79-5- Standard SMILES
Nc1nc(N)c2[nH]cnc2n1- InChIKey
MSSXOMSJDRHRMC-UHFFFAOYSA-N- Molecular formula
- C5H6N6
- Average molar mass
- 150.14 g/mol
- Monoisotopic mass
- 150.06539419
Overview
9H-purine-2,6-diamine is a member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has a role as an antineoplastic agent. It is a member of 2,6-diaminopurines and a primary amino compound. It is functionally related to an adenine.
Names & identifiers
- Preferred name
- 2,6-Diaminopurine
- IUPAC
- 7H-purine-2,6-diamine
- English name
- 2,6-Diaminopurine
- Molecular formula
- C5H6N6
- Molecular weight
- 150.14
Names & synonyms
2,6-Diaminopurine1904-98-97H-purine-2,6-diamine2-Aminoadenine9H-Purine-2,6-diamine1H-Purine-2,6-diamine49P95BAU4ZNSC-743NSC743DTXSID0062052CHEBI:40235RefChem:445298
Show more names
PYRIDINE-2,6-DIAMINEx79X 7926DAPYsq21065
DTXCID6035998CHEBI:38001217-605-22,6-diamino-9h-purine26-diaminopurinePurine, 2,6-diamino-Clofarabine Impurity 2NSC 743
Database identifiers
- CAS
133762-79-5、1904-98-9- PubChem CID
- 30976
- DTXSID
DTXSID0062052- ChEMBL
CHEMBL388596- ChEBI
CHEBI:40235- UNII
- 49P95BAU4Z
- EC Number
- 217-605-2
- Nikkaji
- J3.379K
Properties
Computed structural propertiesFilling in
- XLogP
- -0.9
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Boiling point
- 285 °C · 285 °C(lit.)
- Density
- 1.2562 · 1.2562 (rough estimate)
- refractive index
- 1.875 · 1.8750 (estimate)
- Flash point
- 155 °C · 155 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Crystalline Powder or Granules
- pka
- 8.61 · 8.61±0.20(Predicted)
- color
- White to light yellow
- Water Solubility
- 2.38 g/L · 2.38 g/L (20 ºC)
- Merck
- 14 · 14,2985
- BRN
- 9624 · 9624
- InChI
- 1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)
- InChIKey
- MSSXOMSJDRHRMC-UHFFFAOYSA-N
- SMILES
- Nc1nc(N)c2nc[nH]c2n1
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 Classification
Warning
H302 (88.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1H-Purine-2,6-diamine: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (88.2%)
Safety data
- F
- 9
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- US7570000
- hs_code
- 29335990
- risk_code
- 22-36/37/38-40-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 26-45-36/37-36/37/39-27-36-22
- Storage Class
- 11 - Combustible Solids
- target organs
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that inhibit cell production of DNA or RNA.
Uses & manufacturing
General Manufacturing Information9H-Purine-2,6-diamine: ACTIVE
Applications
Uses2,6-Diaminopurine can be used as analyte for biological and analytical studies of incorporation of unnatural nucleotides into mutant tRNA and proteins.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups.
Related reactions
24 records
Compound notes
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