(5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione

C13H20N4O3 — CID 70285047

IUPAC(5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione
SMILESCC(O)CCCCN1C(=O)N(C)C2=NC=N[C@@]2(C)C1=O
InChIInChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-11(19)13(2)10(14-8-15-13)16(3)12(17)20/h8-9,18H,4-7H2,1-3H3/t9?,13-/m1/s1
InChIKeyFZZLEKIPXGWXQT-WCRCJTMVSA-N
MW280.33 g/mol
LogP0.63
Rot. Bonds5

About (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione

(5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione (PubChem CID 70285047) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name(5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione
PubChem CID70285047
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione
SMILESCC(O)CCCCN1C(=O)N(C)C2=NC=N[C@@]2(C)C1=O
InChIInChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-11(19)13(2)10(14-8-15-13)16(3)12(17)20/h8-9,18H,4-7H2,1-3H3/t9?,13-/m1/s1
InChIKeyFZZLEKIPXGWXQT-WCRCJTMVSA-N
XLogP0.63
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione?
The IUPAC name of (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione (CID 70285047) is (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione.
What is the SMILES notation for (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione?
The canonical SMILES for (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione is CC(O)CCCCN1C(=O)N(C)C2=NC=N[C@@]2(C)C1=O.
What is the InChIKey of (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione?
The InChIKey is FZZLEKIPXGWXQT-WCRCJTMVSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-11(19)13(2)10(14-8-15-13)16(3)12(17)20/h8-9,18H,4-7H2,1-3H3/t9?,13-/m1/s1.
What are the key properties of (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione?
(5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione has a molecular weight of 280.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(5-hydroxyhexyl)-3,5-dimethylpurine-2,6-dione is sourced from PubChem (CID 70285047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).