1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione

C13H20N4O3 — CID 70232671

IUPAC1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCC[C@H](O)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H20N4O3/c1-4-5-6-7-9(18)17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyMBDZXYGLYHPURC-VIFPVBQESA-N
MW280.33 g/mol
LogP0.50
Rot. Bonds5

About 1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione

1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 70232671) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
PubChem CID70232671
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCC[C@H](O)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H20N4O3/c1-4-5-6-7-9(18)17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyMBDZXYGLYHPURC-VIFPVBQESA-N
XLogP0.50
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione (CID 70232671) is 1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione is CCCCC[C@H](O)n1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is MBDZXYGLYHPURC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-5-6-7-9(18)17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 280.33 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 70232671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).