8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione

C14H20N4O2 — CID 10612506

IUPAC8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(C3CCCC3)n(C)c2c1=O
InChIInChI=1S/C14H20N4O2/c1-3-8-18-13(19)10-11(16-14(18)20)15-12(17(10)2)9-6-4-5-7-9/h9H,3-8H2,1-2H3,(H,16,20)
InChIKeyNWNYVXAOYLYJOB-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.49
Rot. Bonds3

About 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione

8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione (PubChem CID 10612506) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione
PubChem CID10612506
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(C3CCCC3)n(C)c2c1=O
InChIInChI=1S/C14H20N4O2/c1-3-8-18-13(19)10-11(16-14(18)20)15-12(17(10)2)9-6-4-5-7-9/h9H,3-8H2,1-2H3,(H,16,20)
InChIKeyNWNYVXAOYLYJOB-UHFFFAOYSA-N
XLogP1.49
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione?
The IUPAC name of 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione (CID 10612506) is 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione.
What is the SMILES notation for 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione?
The canonical SMILES for 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione is CCCn1c(=O)[nH]c2nc(C3CCCC3)n(C)c2c1=O.
What is the InChIKey of 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione?
The InChIKey is NWNYVXAOYLYJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-3-8-18-13(19)10-11(16-14(18)20)15-12(17(10)2)9-6-4-5-7-9/h9H,3-8H2,1-2H3,(H,16,20).
What are the key properties of 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione?
8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione has a molecular weight of 276.34 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-7-methyl-1-propyl-3H-purine-2,6-dione is sourced from PubChem (CID 10612506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).