8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione

C14H18N6O2 — CID 135702817

IUPAC8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione
SMILESCCCn1c(=O)n2c(=O)[nH]nc2c2[nH]c(C3CCCC3)nc21
InChIInChI=1S/C14H18N6O2/c1-2-7-19-11-9(12-17-18-13(21)20(12)14(19)22)15-10(16-11)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,15,16)(H,18,21)
InChIKeyXZUNKYMBWSEALH-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.13
Rot. Bonds3

About 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione

8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione (PubChem CID 135702817) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione.

Molecular Properties

Compound Name8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione
PubChem CID135702817
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione
SMILESCCCn1c(=O)n2c(=O)[nH]nc2c2[nH]c(C3CCCC3)nc21
InChIInChI=1S/C14H18N6O2/c1-2-7-19-11-9(12-17-18-13(21)20(12)14(19)22)15-10(16-11)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,15,16)(H,18,21)
InChIKeyXZUNKYMBWSEALH-UHFFFAOYSA-N
XLogP1.13
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione?
The IUPAC name of 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione (CID 135702817) is 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione.
What is the SMILES notation for 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione?
The canonical SMILES for 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione is CCCn1c(=O)n2c(=O)[nH]nc2c2[nH]c(C3CCCC3)nc21.
What is the InChIKey of 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione?
The InChIKey is XZUNKYMBWSEALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-2-7-19-11-9(12-17-18-13(21)20(12)14(19)22)15-10(16-11)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,15,16)(H,18,21).
What are the key properties of 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione?
8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione has a molecular weight of 302.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6-propyl-2,9-dihydro-[1,2,4]triazolo[3,4-f]purine-3,5-dione is sourced from PubChem (CID 135702817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).