1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione

C16H16N4O3 — CID 751764

IUPAC1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16N4O3/c1-4-10-20-12-13(18(2)16(22)19(3)14(12)21)17-15(20)23-11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
InChIKeyJQJBKQKRPASGEC-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.41
Rot. Bonds4

About 1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione

1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione (PubChem CID 751764) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione
PubChem CID751764
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16N4O3/c1-4-10-20-12-13(18(2)16(22)19(3)14(12)21)17-15(20)23-11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
InChIKeyJQJBKQKRPASGEC-UHFFFAOYSA-N
XLogP1.41
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione (CID 751764) is 1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione is C=CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione?
The InChIKey is JQJBKQKRPASGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-4-10-20-12-13(18(2)16(22)19(3)14(12)21)17-15(20)23-11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3.
What are the key properties of 1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione?
1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione has a molecular weight of 312.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-phenoxy-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 751764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).