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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Related Compounds

3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
CID 110882468
1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
CID 162078725
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 4125212
1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 12612565
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 112842947
3-butyl-8-(hydroxymethyl)-1-[2-hydroxy-3-(4-methylphenoxy)propyl]-7-propylpurine-2,6-dione
CID 55572717
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55480118
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 55480119
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]acetamide
CID 98790310
7-(2-aminoethyl)-3-butyl-8-ethyl-1-methylpurine-2,6-dione
CID 82465901
1-(2-aminoethyl)-3-butyl-8-ethyl-7-methylpurine-2,6-dione
CID 82466367
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163

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).