Basic information
- CAS
12712-75-3- Standard SMILES
CCN(CC)C(=O)CCC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
KCFIDDRVZLDJEY-UHFFFAOYSA-N- Molecular formula
- C17H25N5O5
- Average molar mass
- 379.4 g/mol
- Monoisotopic mass
- 379.18556891
Names & identifiers
- Preferred name
- 2-(1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl 4-(diethylamino)-4-oxobutyrate
- IUPAC
- 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-(diethylamino)-4-oxobutanoate
- English name
- 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl 4-(diethylamino)-4-oxobutyrate
- Molecular formula
- C17H25N5O5
- Molecular weight
- 379.41
Names & synonyms
12712-75-32-(1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl 4-(diethylamino)-4-oxobutyrateEINECS 235-781-9KCFIDDRVZLDJEY-UHFFFAOYSA-N2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-(diethylamino)-4-oxobutanoate2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)ethyl 4-(diethylamino)-4-oxobutanoateSCHEMBL6743410DTXSID60155409NS000240454-Diethylamino-4-oxobutanoic acid 2-[(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin)-7-yl]ethyl esterButanoic acid, 4-(diethylamino)-4-oxo-, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
Database identifiers
- CAS
12712-75-3- PubChem CID
- 83027
- DTXSID
DTXSID60155409- EC Number
- 235-781-9
- Nikkaji
- J309.150C
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 594
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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