3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione

C10H12N4O3 — CID 10609831

IUPAC3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione
SMILESC=CCn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O
InChIInChI=1S/C10H12N4O3/c1-4-5-14-8(15)6-7(13(3)10(14)17)11-9(16)12(6)2/h4H,1,5H2,2-3H3,(H,11,16)
InChIKeyTYMGLAUIJGKMIG-UHFFFAOYSA-N
MW236.23 g/mol
LogP-1.09
Rot. Bonds2

About 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione

3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione (PubChem CID 10609831) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione.

Molecular Properties

Compound Name3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione
PubChem CID10609831
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione
SMILESC=CCn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O
InChIInChI=1S/C10H12N4O3/c1-4-5-14-8(15)6-7(13(3)10(14)17)11-9(16)12(6)2/h4H,1,5H2,2-3H3,(H,11,16)
InChIKeyTYMGLAUIJGKMIG-UHFFFAOYSA-N
XLogP-1.09
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione?
The IUPAC name of 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione (CID 10609831) is 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione.
What is the SMILES notation for 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione?
The canonical SMILES for 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione is C=CCn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione?
The InChIKey is TYMGLAUIJGKMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-4-5-14-8(15)6-7(13(3)10(14)17)11-9(16)12(6)2/h4H,1,5H2,2-3H3,(H,11,16).
What are the key properties of 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione?
3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione has a molecular weight of 236.23 g/mol, XLogP of -1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-prop-2-enyl-9H-purine-2,6,8-trione is sourced from PubChem (CID 10609831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).