7-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)heptanoic acid
Basic information
- CAS
5429-43-6- Standard SMILES
Cn1c(=O)c2[nH]c(CCCCCCC(=O)O)nc2n(C)c1=O- InChIKey
PUDTYRQYYSNCOL-UHFFFAOYSA-N- Molecular formula
- C14H20N4O4
- Average molar mass
- 308.33 g/mol
- Monoisotopic mass
- 308.14845513
Names & identifiers
- Preferred name
- 7-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)heptanoic acid
- IUPAC
- 7-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)heptanoic acid
Names & synonyms
5429-43-67-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)heptanoic acidNSC14138DTXSID20279791NSC-14138
Database identifiers
- CAS
5429-43-6- PubChem CID
- 225064
- DTXSID
DTXSID20279791
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 456
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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