8-[Bis(2-hydroxyethyl)amino]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

HCID 246396

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Basic information

CAS: 50331-12-9
Standard SMILES: Cn1c(=O)c2[nH]c(N(CCO)CCO)nc2n(C)c1=O
InChIKey: HYJCKSIEJYZVDY-UHFFFAOYSA-N
Molecular formula: C11H17N5O4
Average molar mass: 283.28 g/mol
Monoisotopic mass: 283.12805404

Names & identifiers

Preferred name: 8-[Bis(2-hydroxyethyl)amino]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
IUPAC: 8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-7H-purine-2,6-dione

Names & synonyms

50331-12-9F5032-0038NSC593948-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneCHEMBL5404183DTXSID70289143NSC-593948-(bis(2-hydroxyethyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dioneAKOS010485283VU0630750-1

Database identifiers

CAS: 50331-12-9
PubChem CID: 246396
DTXSID: DTXSID70289143
ChEMBL: CHEMBL5404183

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 113 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 387

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