8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione

C16H27N5O3 — CID 3392963

IUPAC8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(NCCCOCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H27N5O3/c1-4-6-7-10-21-12-13(20(3)16(23)19-14(12)22)18-15(21)17-9-8-11-24-5-2/h4-11H2,1-3H3,(H,17,18)(H,19,22,23)
InChIKeyBJQVKGKFPHENLU-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.45
Rot. Bonds10

About 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione

8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione (PubChem CID 3392963) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
PubChem CID3392963
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(NCCCOCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H27N5O3/c1-4-6-7-10-21-12-13(20(3)16(23)19-14(12)22)18-15(21)17-9-8-11-24-5-2/h4-11H2,1-3H3,(H,17,18)(H,19,22,23)
InChIKeyBJQVKGKFPHENLU-UHFFFAOYSA-N
XLogP1.45
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3825464
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
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
CID 3389218
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
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
8-(2-methoxyethylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 5235990
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione?
The IUPAC name of 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione (CID 3392963) is 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione.
What is the SMILES notation for 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione?
The canonical SMILES for 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione is CCCCCn1c(NCCCOCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione?
The InChIKey is BJQVKGKFPHENLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-4-6-7-10-21-12-13(20(3)16(23)19-14(12)22)18-15(21)17-9-8-11-24-5-2/h4-11H2,1-3H3,(H,17,18)(H,19,22,23).
What are the key properties of 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione?
8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione has a molecular weight of 337.42 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione is sourced from PubChem (CID 3392963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).