3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione

C16H24N4O3 — CID 71900474

IUPAC3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(CO)n2CCC)n(CCCC)c1=O
InChIInChI=1S/C16H24N4O3/c1-4-7-10-19-14-13(15(22)20(9-6-3)16(19)23)18(8-5-2)12(11-21)17-14/h6,21H,3-5,7-11H2,1-2H3
InChIKeySBYGPVYQQSTLOU-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.25
Rot. Bonds8

About 3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione

3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione (PubChem CID 71900474) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
PubChem CID71900474
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(CO)n2CCC)n(CCCC)c1=O
InChIInChI=1S/C16H24N4O3/c1-4-7-10-19-14-13(15(22)20(9-6-3)16(19)23)18(8-5-2)12(11-21)17-14/h6,21H,3-5,7-11H2,1-2H3
InChIKeySBYGPVYQQSTLOU-UHFFFAOYSA-N
XLogP1.25
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione (CID 71900474) is 3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione is C=CCn1c(=O)c2c(nc(CO)n2CCC)n(CCCC)c1=O.
What is the InChIKey of 3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione?
The InChIKey is SBYGPVYQQSTLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-4-7-10-19-14-13(15(22)20(9-6-3)16(19)23)18(8-5-2)12(11-21)17-14/h6,21H,3-5,7-11H2,1-2H3.
What are the key properties of 3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione?
3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione has a molecular weight of 320.39 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 71900474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).