1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione

C19H32N4O3 — CID 139678925

IUPAC1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
SMILESCCCC(O)CCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C19H32N4O3/c1-4-11-15(24)12-9-7-5-6-8-10-13-23-18(25)16-17(20-14-21(16)2)22(3)19(23)26/h14-15,24H,4-13H2,1-3H3
InChIKeyYGEOPYLNFFOHHR-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.33
Rot. Bonds11

About 1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione

1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 139678925) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
PubChem CID139678925
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
SMILESCCCC(O)CCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C19H32N4O3/c1-4-11-15(24)12-9-7-5-6-8-10-13-23-18(25)16-17(20-14-21(16)2)22(3)19(23)26/h14-15,24H,4-13H2,1-3H3
InChIKeyYGEOPYLNFFOHHR-UHFFFAOYSA-N
XLogP2.33
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.33
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-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione (CID 139678925) is 1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione is CCCC(O)CCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is YGEOPYLNFFOHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-4-11-15(24)12-9-7-5-6-8-10-13-23-18(25)16-17(20-14-21(16)2)22(3)19(23)26/h14-15,24H,4-13H2,1-3H3.
What are the key properties of 1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione?
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 364.49 g/mol, XLogP of 2.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 139678925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).