3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione

C16H25N5O3 — CID 110879697

IUPAC3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC(O)C1)n2C
InChIInChI=1S/C16H25N5O3/c1-3-4-8-21-14-13(15(23)18-16(21)24)19(2)12(17-14)10-20-7-5-6-11(22)9-20/h11,22H,3-10H2,1-2H3,(H,18,23,24)
InChIKeyWMFSDQRKRQZTQI-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.18
Rot. Bonds5

About 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione

3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione (PubChem CID 110879697) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
PubChem CID110879697
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC(O)C1)n2C
InChIInChI=1S/C16H25N5O3/c1-3-4-8-21-14-13(15(23)18-16(21)24)19(2)12(17-14)10-20-7-5-6-11(22)9-20/h11,22H,3-10H2,1-2H3,(H,18,23,24)
InChIKeyWMFSDQRKRQZTQI-UHFFFAOYSA-N
XLogP0.18
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione
CID 86845522
1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
CID 48937739
3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 86959392
3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione
CID 95789342
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
CID 31444408
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55411091
3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55837660
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55842336

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione (CID 110879697) is 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC(O)C1)n2C.
What is the InChIKey of 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione?
The InChIKey is WMFSDQRKRQZTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-3-4-8-21-14-13(15(23)18-16(21)24)19(2)12(17-14)10-20-7-5-6-11(22)9-20/h11,22H,3-10H2,1-2H3,(H,18,23,24).
What are the key properties of 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione?
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione has a molecular weight of 335.41 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 110879697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).