Basic information
- CAS
16412-36-5- Standard SMILES
CC(C)(O)CCNc1ncnc2nc[nH]c12- InChIKey
BYBQVYKESCJUMW-UHFFFAOYSA-N- Molecular formula
- C10H15N5O
- Average molar mass
- 221.26 g/mol
- Monoisotopic mass
- 221.12766012
Overview
substrate for xanthine oxidase
Names & identifiers
- Preferred name
- N(6)-(3-hydroxy-3-methylbutyl)adenine
- IUPAC
- 2-methyl-4-(7H-purin-6-ylamino)butan-2-ol
- English name
- 2-Methyl-4-(1H-purin-6-ylamino)-2-butanol
- Molecular formula
- C10H15N5O
- Molecular weight
- 221.26
Names & synonyms
16412-36-5N(6)-(3-Hydroxy-3-methylbutyl)adenine2-Methyl-4-(1H-purin-6-ylamino)-2-butanolDTXSID70167710RefChem:160737DTXCID00902016-(3-Methyl-3-hydroxybutylamino)purine2-Butanol, 2-methyl-4-(purin-6-ylamino)-2-Butanol, 2-methyl-4-(1H-purin-6-ylamino)-SCHEMBL27736244BYBQVYKESCJUMW-UHFFFAOYSA-NN6-(3-Hydroxy-3-methylbutyl)adenine
Show more names
2-Butanol, 2-methyl-4-(9H-purin-6-ylamino)-
6-(3-Hydroxy-3-methylbutylamino)purineAdenine, N-(3-hydroxy-3-methylbutyl)-2-Butanol, 4-(6-purinyl)amino-2-methyl-2-Methyl-4-(9H-purin-6-ylamino)-2-butanol #2-Methyl-4-[(7H-purin-6-yl)amino]butan-2-ol
Database identifiers
- CAS
16412-36-5- PubChem CID
- 85404
- DTXSID
DTXSID70167710- Nikkaji
- J102.781F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Boiling point
- 375 · 375.0±52.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 15.17 · 15.17±0.29(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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