Isoguanine
Basic information
- CAS
149297-79-0- Standard SMILES
Nc1[nH]c(=O)nc2nc[nH]c12- InChIKey
DRAVOWXCEBXPTN-UHFFFAOYSA-N- Molecular formula
- C5H5N5O
- Average molar mass
- 151.13 g/mol
- Monoisotopic mass
- 151.0494098
Overview
Isoguanine is an oxopurine that is 3,7-dihydro-purin-2-one in which the hydrogen at position 6 is substituted by an amino group.
Names & identifiers
- Preferred name
- Isoguanine
- IUPAC
- 6-amino-1,7-dihydropurin-2-one
- English name
- 6-Amino-3,7-dihydro-2H-purin-2-one
- Molecular formula
- C5H5N5O
- Molecular weight
- 151.13
Names & synonyms
Isoguanine3373-53-32-hydroxyadenine6-amino-7H-purin-2-ol6-Amino-1,3-dihydro-2H-purin-2-one6-amino-1,7-dihydropurin-2-one2-oxoadenine2-OxyadenineCHEBI:62462E335PK4428NSC-241501DTXSID00187406
Show more names
NSC 241501GuanopterinIsoguanine>A280/A260=3.45
2-OH-AdeRefChem:149393DTXCID70109897222-157-66-amino-3,7-dihydro-2H-purin-2-one2-Hydroxy-6-aminopurine6-Amino-2-hydroxypurine6-amino-9H-purin-2-ol
Database identifiers
- CAS
149297-79-0、3373-53-3- PubChem CID
- 76900
- DTXSID
DTXSID00187406- ChEMBL
CHEMBL506639- ChEBI
CHEBI:62462- UNII
- E335PK4428
- EC Number
- 222-157-6
- Nikkaji
- J12.865A
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 313
Experimental & physicochemical properties
Solubility0.0625 mg/mL
Melting Point> 360 °C
Physical DescriptionSolid
Collision Cross Section127 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 300 °C · 300 °C
- Boiling point
- 273.11 °C · 273.11°C (rough estimate)
- Density
- 1.4456 · 1.4456 (rough estimate)
- refractive index
- 1.8 · 1.8000 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Aqueous Base (Slightly)
- form
- Powder
- pka
- 5.32 · 5.32±0.40(Predicted)
- color
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
H315 (96.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 31 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (96.8%)
Safety data
- wgk
- WGK 3
- hs_code
- 29335995
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesA nucleotide base as immunostimulator agent.
Additional notes
DefinitionChEBI: An oxopurine that is 3,7-dihydro-purin-2-one in which the hydrogen at position 6 is substituted by an amino group.
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Compound notes
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