8-propyl-1-prop-2-ynylpurine-2,6-dione

C11H10N4O2 — CID 176755429

IUPAC8-propyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCN1C(=O)N=C2N=C(CCC)N=C2C1=O
InChIInChI=1S/C11H10N4O2/c1-3-5-7-12-8-9(13-7)14-11(17)15(6-4-2)10(8)16/h2H,3,5-6H2,1H3
InChIKeyGTCZMODHWKCILY-UHFFFAOYSA-N
MW230.23 g/mol
LogP0.63
Rot. Bonds3

About 8-propyl-1-prop-2-ynylpurine-2,6-dione

8-propyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 176755429) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 8-propyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-propyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID176755429
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name8-propyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCN1C(=O)N=C2N=C(CCC)N=C2C1=O
InChIInChI=1S/C11H10N4O2/c1-3-5-7-12-8-9(13-7)14-11(17)15(6-4-2)10(8)16/h2H,3,5-6H2,1H3
InChIKeyGTCZMODHWKCILY-UHFFFAOYSA-N
XLogP0.63
TPSA74.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-1h-purine-2,6-dione
CID 18755286
Dimethylpropargylxanthine
CID 129675655
1,8-Dipropylpurine-2,6-dione
CID 18936627
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
9-Butylpurine-2,6,8-trione
CID 70402910
1-Propylpurine-2,6-dione
CID 70421029
1-Ethylpurine-2,6-dione
CID 73200787
1,8-Dipropylpurine-2,6-dione;hydrochloride
CID 145732778
1-Propan-2-ylpurine-2,6-dione
CID 18755244
1,3-Dipropylpurin-3-ium-2,6-dione
CID 45039100
1,3-Dibutylpurin-3-ium-2,6-dione
CID 71650856
1H-Purine-2,6-dione, 3-ethyl-3,9-dihydro-1-methyl-
CID 73200788

Frequently Asked Questions

What is the IUPAC name of 8-propyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-propyl-1-prop-2-ynylpurine-2,6-dione (CID 176755429) is 8-propyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-propyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-propyl-1-prop-2-ynylpurine-2,6-dione is C#CCN1C(=O)N=C2N=C(CCC)N=C2C1=O.
What is the InChIKey of 8-propyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is GTCZMODHWKCILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-3-5-7-12-8-9(13-7)14-11(17)15(6-4-2)10(8)16/h2H,3,5-6H2,1H3.
What are the key properties of 8-propyl-1-prop-2-ynylpurine-2,6-dione?
8-propyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 230.23 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 176755429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).