1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione

C14H15N4O3+ — CID 78172743

IUPAC1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Oc3ccccc3)=[N+]2C)N(C)C1=O
InChIInChI=1S/C14H15N4O3/c1-16-10-11(17(2)14(20)18(3)12(10)19)15-13(16)21-9-7-5-4-6-8-9/h4-8,10H,1-3H3/q+1
InChIKeyGKDDNQNOJIDXQP-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.37
Rot. Bonds1

About 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione

1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione (PubChem CID 78172743) has the molecular formula C14H15N4O3+ and a molecular weight of 287.30 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione
PubChem CID78172743
Molecular FormulaC14H15N4O3+
Molecular Weight287.30 g/mol
Exact Mass287.11
IUPAC Name1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Oc3ccccc3)=[N+]2C)N(C)C1=O
InChIInChI=1S/C14H15N4O3/c1-16-10-11(17(2)14(20)18(3)12(10)19)15-13(16)21-9-7-5-4-6-8-9/h4-8,10H,1-3H3/q+1
InChIKeyGKDDNQNOJIDXQP-UHFFFAOYSA-N
XLogP0.37
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione (CID 78172743) is 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(Oc3ccccc3)=[N+]2C)N(C)C1=O.
What is the InChIKey of 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione?
The InChIKey is GKDDNQNOJIDXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N4O3/c1-16-10-11(17(2)14(20)18(3)12(10)19)15-13(16)21-9-7-5-4-6-8-9/h4-8,10H,1-3H3/q+1.
What are the key properties of 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione?
1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione has a molecular weight of 287.30 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78172743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).