8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

C17H29N5O2 — CID 3825464

IUPAC8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIInChI=1S/C17H29N5O2/c1-5-6-7-8-10-18-16-19-14-13(22(16)11-9-12(2)3)15(23)20-17(24)21(14)4/h12H,5-11H2,1-4H3,(H,18,19)(H,20,23,24)
InChIKeyCNVVJVFOLCYRGW-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.46
Rot. Bonds9

About 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 3825464) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID3825464
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIInChI=1S/C17H29N5O2/c1-5-6-7-8-10-18-16-19-14-13(22(16)11-9-12(2)3)15(23)20-17(24)21(14)4/h12H,5-11H2,1-4H3,(H,18,19)(H,20,23,24)
InChIKeyCNVVJVFOLCYRGW-UHFFFAOYSA-N
XLogP2.46
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 5235990
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 3392963
7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
CID 3389218
7-butyl-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
CID 663235
3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3696919
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072

Frequently Asked Questions

What is the IUPAC name of 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (CID 3825464) is 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is CCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C.
What is the InChIKey of 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is CNVVJVFOLCYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-5-6-7-8-10-18-16-19-14-13(22(16)11-9-12(2)3)15(23)20-17(24)21(14)4/h12H,5-11H2,1-4H3,(H,18,19)(H,20,23,24).
What are the key properties of 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 335.45 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 3825464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).