1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione

C13H20N4O3 — CID 15390822

IUPAC1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione
SMILESCCCOCCn1c(=O)c2[nH]cnc2n(CCC)c1=O
InChIInChI=1S/C13H20N4O3/c1-3-5-16-11-10(14-9-15-11)12(18)17(13(16)19)6-8-20-7-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyNUDDFXNPYDXVTJ-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.72
Rot. Bonds7

About 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione

1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione (PubChem CID 15390822) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione
PubChem CID15390822
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione
SMILESCCCOCCn1c(=O)c2[nH]cnc2n(CCC)c1=O
InChIInChI=1S/C13H20N4O3/c1-3-5-16-11-10(14-9-15-11)12(18)17(13(16)19)6-8-20-7-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyNUDDFXNPYDXVTJ-UHFFFAOYSA-N
XLogP0.72
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione (CID 15390822) is 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione is CCCOCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.
What is the InChIKey of 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione?
The InChIKey is NUDDFXNPYDXVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-5-16-11-10(14-9-15-11)12(18)17(13(16)19)6-8-20-7-4-2/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione?
1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione has a molecular weight of 280.33 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 15390822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).