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

C17H27N5O3 — CID 110020258

IUPAC3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(C)O)C1)n2C
InChIInChI=1S/C17H27N5O3/c1-4-5-7-22-15-14(16(24)19-17(22)25)20(3)13(18-15)10-21-8-6-12(9-21)11(2)23/h11-12,23H,4-10H2,1-3H3,(H,19,24,25)
InChIKeySAJPANSUPGZJRW-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.43
Rot. Bonds6

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

3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione (PubChem CID 110020258) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
PubChem CID110020258
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(C)O)C1)n2C
InChIInChI=1S/C17H27N5O3/c1-4-5-7-22-15-14(16(24)19-17(22)25)20(3)13(18-15)10-21-8-6-12(9-21)11(2)23/h11-12,23H,4-10H2,1-3H3,(H,19,24,25)
InChIKeySAJPANSUPGZJRW-UHFFFAOYSA-N
XLogP0.43
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
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
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55842336
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
CID 48937739
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55411091
3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione
CID 95789342
3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55837660
8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione
CID 82464143
3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55544059

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione (CID 110020258) is 3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(C)O)C1)n2C.
What is the InChIKey of 3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione?
The InChIKey is SAJPANSUPGZJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-4-5-7-22-15-14(16(24)19-17(22)25)20(3)13(18-15)10-21-8-6-12(9-21)11(2)23/h11-12,23H,4-10H2,1-3H3,(H,19,24,25).
What are the key properties of 3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione?
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione has a molecular weight of 349.44 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 110020258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).