8-(aminomethyl)-1,3-dimethyl-7H-purine-2,6-dione

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Basic information

CAS: 5426-57-3
Standard SMILES: Cn1c(=O)c2[nH]c(CN)nc2n(C)c1=O
InChIKey: XMLYQLPLUFLBEC-UHFFFAOYSA-N
Molecular formula: C8H11N5O2
Average molar mass: 209.21 g/mol
Monoisotopic mass: 209.09127461

Names & identifiers

Preferred name: 8-(aminomethyl)-1,3-dimethyl-7H-purine-2,6-dione
IUPAC: 8-(aminomethyl)-1,3-dimethyl-7H-purine-2,6-dione

Names & synonyms

5426-57-38-(aminomethyl)-1,3-dimethyl-7H-purine-2,6-dione8-(Aminomethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-(aminomethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC142918-(aminomethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneSCHEMBL8666396DTXSID50276899NSC 14291NSC-14291

Database identifiers

CAS: 5426-57-3
PubChem CID: 215461
DTXSID: DTXSID50276899

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 95.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 307

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Compound notes

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