3-butyl-1-prop-2-enyl-7H-purine-2,6-dione

C12H16N4O2 — CID 3067311

IUPAC3-butyl-1-prop-2-enyl-7H-purine-2,6-dione
SMILESC=CCn1c(=O)c2[nH]cnc2n(CCCC)c1=O
InChIInChI=1S/C12H16N4O2/c1-3-5-7-15-10-9(13-8-14-10)11(17)16(6-4-2)12(15)18/h4,8H,2-3,5-7H2,1H3,(H,13,14)
InChIKeyGIUPXMWAXSMOAM-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.87
Rot. Bonds5

About 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione

3-butyl-1-prop-2-enyl-7H-purine-2,6-dione (PubChem CID 3067311) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-1-prop-2-enyl-7H-purine-2,6-dione
PubChem CID3067311
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-butyl-1-prop-2-enyl-7H-purine-2,6-dione
SMILESC=CCn1c(=O)c2[nH]cnc2n(CCCC)c1=O
InChIInChI=1S/C12H16N4O2/c1-3-5-7-15-10-9(13-8-14-10)11(17)16(6-4-2)12(15)18/h4,8H,2-3,5-7H2,1H3,(H,13,14)
InChIKeyGIUPXMWAXSMOAM-UHFFFAOYSA-N
XLogP0.87
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione (CID 3067311) is 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione is C=CCn1c(=O)c2[nH]cnc2n(CCCC)c1=O.
What is the InChIKey of 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione?
The InChIKey is GIUPXMWAXSMOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-5-7-15-10-9(13-8-14-10)11(17)16(6-4-2)12(15)18/h4,8H,2-3,5-7H2,1H3,(H,13,14).
What are the key properties of 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione?
3-butyl-1-prop-2-enyl-7H-purine-2,6-dione has a molecular weight of 248.29 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-prop-2-enyl-7H-purine-2,6-dione is sourced from PubChem (CID 3067311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).