8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione

C14H23N5O3 — CID 3334046

IUPAC8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO
InChIInChI=1S/C14H23N5O3/c1-3-4-5-6-7-15-13-16-11-10(19(13)8-9-20)12(21)17-14(22)18(11)2/h20H,3-9H2,1-2H3,(H,15,16)(H,17,21,22)
InChIKeyZRBLVQXKDGBXAG-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.41
Rot. Bonds8

About 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione

8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione (PubChem CID 3334046) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
PubChem CID3334046
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO
InChIInChI=1S/C14H23N5O3/c1-3-4-5-6-7-15-13-16-11-10(19(13)8-9-20)12(21)17-14(22)18(11)2/h20H,3-9H2,1-2H3,(H,15,16)(H,17,21,22)
InChIKeyZRBLVQXKDGBXAG-UHFFFAOYSA-N
XLogP0.41
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.41
H-Bond Donors ≤ 53
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 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione (CID 3334046) is 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione is CCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO.
What is the InChIKey of 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is ZRBLVQXKDGBXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-3-4-5-6-7-15-13-16-11-10(19(13)8-9-20)12(21)17-14(22)18(11)2/h20H,3-9H2,1-2H3,(H,15,16)(H,17,21,22).
What are the key properties of 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 309.37 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3334046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).