8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione

C17H16N4O3 — CID 88896689

IUPAC8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(-c3ccccc3OC)n2C)n(C)c1=O
InChIInChI=1S/C17H16N4O3/c1-5-10-21-16(22)13-15(20(3)17(21)23)18-14(19(13)2)11-8-6-7-9-12(11)24-4/h1,6-9H,10H2,2-4H3
InChIKeyMXQPPFMGQAJBIZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.74
Rot. Bonds3

About 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione

8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 88896689) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID88896689
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(-c3ccccc3OC)n2C)n(C)c1=O
InChIInChI=1S/C17H16N4O3/c1-5-10-21-16(22)13-15(20(3)17(21)23)18-14(19(13)2)11-8-6-7-9-12(11)24-4/h1,6-9H,10H2,2-4H3
InChIKeyMXQPPFMGQAJBIZ-UHFFFAOYSA-N
XLogP0.74
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione (CID 88896689) is 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(-c3ccccc3OC)n2C)n(C)c1=O.
What is the InChIKey of 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is MXQPPFMGQAJBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-5-10-21-16(22)13-15(20(3)17(21)23)18-14(19(13)2)11-8-6-7-9-12(11)24-4/h1,6-9H,10H2,2-4H3.
What are the key properties of 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 324.34 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 88896689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).