1-methyl-3-prop-2-enyl-7H-purine-2,6-dione

C9H10N4O2 — CID 19003742

IUPAC1-methyl-3-prop-2-enyl-7H-purine-2,6-dione
SMILESC=CCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIInChI=1S/C9H10N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h3,5H,1,4H2,2H3,(H,10,11)
InChIKeyULXIYBRPFGAUDR-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.39
Rot. Bonds2

About 1-methyl-3-prop-2-enyl-7H-purine-2,6-dione

1-methyl-3-prop-2-enyl-7H-purine-2,6-dione (PubChem CID 19003742) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-prop-2-enyl-7H-purine-2,6-dione
PubChem CID19003742
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name1-methyl-3-prop-2-enyl-7H-purine-2,6-dione
SMILESC=CCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIInChI=1S/C9H10N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h3,5H,1,4H2,2H3,(H,10,11)
InChIKeyULXIYBRPFGAUDR-UHFFFAOYSA-N
XLogP-0.39
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
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-methyl-3-prop-2-enyl-7H-purine-2,6-dione?
The IUPAC name of 1-methyl-3-prop-2-enyl-7H-purine-2,6-dione (CID 19003742) is 1-methyl-3-prop-2-enyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-3-prop-2-enyl-7H-purine-2,6-dione?
The canonical SMILES for 1-methyl-3-prop-2-enyl-7H-purine-2,6-dione is C=CCn1c(=O)n(C)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-methyl-3-prop-2-enyl-7H-purine-2,6-dione?
The InChIKey is ULXIYBRPFGAUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h3,5H,1,4H2,2H3,(H,10,11).
What are the key properties of 1-methyl-3-prop-2-enyl-7H-purine-2,6-dione?
1-methyl-3-prop-2-enyl-7H-purine-2,6-dione has a molecular weight of 206.20 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enyl-7H-purine-2,6-dione is sourced from PubChem (CID 19003742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).