5-(((4-Aminobutyl)amino)methyl)-2,4(1H,3H)-pyrimidinedione
Basic information
- CAS
40451-54-5- Standard SMILES
NCCCCNCc1c[nH]c(=O)[nH]c1=O- InChIKey
IBOLVNKLOOYDDG-UHFFFAOYSA-N- Molecular formula
- C9H16N4O2
- Average molar mass
- 212.25 g/mol
- Monoisotopic mass
- 212.12732577
Overview
Alpha-putrescinylthymine is an N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage W-14. It is a N-substituted putrescine, a pyrimidine nucleobase, a pyrimidone, a secondary amino compound and a tertiary amino compound. It is functionally related to a thymine.
Names & identifiers
- Preferred name
- 5-(((4-Aminobutyl)amino)methyl)-2,4(1H,3H)-pyrimidinedione
- IUPAC
- 5-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione
- English name
- alpha-putrescinylthymine
- Molecular formula
- C9H16N4O2
- Molecular weight
- 212.25
Names & synonyms
alpha-Putrescinylthymine40451-54-5CHEBI:132931DTXSID201934682,4(1H,3H)-Pyrimidinedione, 5-(((4-aminobutyl)amino)methyl)-RefChem:913033DTXCID301159595-(((4-Aminobutyl)amino)methyl)-2,4(1H,3H)-pyrimidinedionePutthy5-(4-Aminobutylaminomethyl)uracil5-{[(4-aminobutyl)amino]methyl}pyrimidine-2,4(1h,3h)-dione5-(((4-Aminobutyl)amino)methyl)pyrimidine-2,4(1H,3H)-dione
Show more names
2,4(1H,3H)-Pyrimidinedione, 5-[[(4-aminobutyl)amino]methyl]-
5-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dioneN-thyminylputrescinestarbld0023179SCHEMBL6038043
Database identifiers
- CAS
40451-54-5- PubChem CID
- 188337
- DTXSID
DTXSID20193468- ChEBI
CHEBI:132931- Nikkaji
- J38.530A
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Density
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- pka
- 7.73 · 7.73±0.10(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: An N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phi -14.
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