Diethyl [5-(7-cyclopropylmethyl-3-methylxanthin-1-yl)pentyl]phosphonate

HCID 22446313
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Basic information

Standard SMILES
CCOP(=O)(CCCCCn1c(=O)c2c(ncn2CC2CC2)n(C)c1=O)OCC
InChIKey
LSTBUPIRSZFFQA-UHFFFAOYSA-N
Molecular formula
C19H31N4O5P
Average molar mass
426.4 g/mol

Names & identifiers

Preferred name
Diethyl [5-(7-cyclopropylmethyl-3-methylxanthin-1-yl)pentyl]phosphonate
IUPAC
7-(cyclopropylmethyl)-1-(5-diethoxyphosphorylpentyl)-3-methylpurine-2,6-dione

Names & synonyms

SCHEMBL7460568LSTBUPIRSZFFQA-UHFFFAOYSA-NDiethyl [5-(7-cyclopropylmethyl-3-methylxanthin-1-yl)pentyl]phosphonate

Database identifiers

PubChem CID
22446313

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
94 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
12
Heavy atoms
29

Related reactions

2 records
New reaction record

Linked notes

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Diethyl [5-(7-cyclopropylmethyl-3-methylxanthin-1-yl)pentyl]phosphonate (HCID 22446313)｜Huagongshe