1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione

C11H16N4O3 — CID 2919175

IUPAC1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione
SMILESC=CCOC1=NC2C(C(=O)N(C)C(=O)N2C)N1C
InChIInChI=1S/C11H16N4O3/c1-5-6-18-10-12-8-7(13(10)2)9(16)15(4)11(17)14(8)3/h5,7-8H,1,6H2,2-4H3
InChIKeyGGCGDYYYQBUCPU-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.29
Rot. Bonds2

About 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione

1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione (PubChem CID 2919175) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione
PubChem CID2919175
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione
SMILESC=CCOC1=NC2C(C(=O)N(C)C(=O)N2C)N1C
InChIInChI=1S/C11H16N4O3/c1-5-6-18-10-12-8-7(13(10)2)9(16)15(4)11(17)14(8)3/h5,7-8H,1,6H2,2-4H3
InChIKeyGGCGDYYYQBUCPU-UHFFFAOYSA-N
XLogP-0.29
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione (CID 2919175) is 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione is C=CCOC1=NC2C(C(=O)N(C)C(=O)N2C)N1C.
What is the InChIKey of 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione?
The InChIKey is GGCGDYYYQBUCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-5-6-18-10-12-8-7(13(10)2)9(16)15(4)11(17)14(8)3/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione?
1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione has a molecular weight of 252.27 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-prop-2-enoxy-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 2919175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).