3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione

C17H27N5O2 — CID 19699230

IUPAC3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCCN)c1=O
InChIInChI=1S/C17H27N5O2/c1-2-10-22-16(23)13-15(21(17(22)24)11-6-5-9-18)20-14(19-13)12-7-3-4-8-12/h12H,2-11,18H2,1H3,(H,19,20)
InChIKeyQEEAVTPZTXOEHC-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.69
Rot. Bonds7

About 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione

3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione (PubChem CID 19699230) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
PubChem CID19699230
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCCN)c1=O
InChIInChI=1S/C17H27N5O2/c1-2-10-22-16(23)13-15(21(17(22)24)11-6-5-9-18)20-14(19-13)12-7-3-4-8-12/h12H,2-11,18H2,1H3,(H,19,20)
InChIKeyQEEAVTPZTXOEHC-UHFFFAOYSA-N
XLogP1.69
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione (CID 19699230) is 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCCN)c1=O.
What is the InChIKey of 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione?
The InChIKey is QEEAVTPZTXOEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-10-22-16(23)13-15(21(17(22)24)11-6-5-9-18)20-14(19-13)12-7-3-4-8-12/h12H,2-11,18H2,1H3,(H,19,20).
What are the key properties of 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione?
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione has a molecular weight of 333.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 19699230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).