2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione

C11H9N5O3 — CID 18792589

IUPAC2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione
SMILESNc1nc2[nH]c(=O)n(O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C11H9N5O3/c12-10-13-8-7(16(19)11(18)14-8)9(17)15(10)6-4-2-1-3-5-6/h1-5,19H,(H2,12,13)(H,14,18)
InChIKeyQTLZXFWILRIMMP-UHFFFAOYSA-N
MW259.23 g/mol
LogP-0.31
Rot. Bonds1

About 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione

2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione (PubChem CID 18792589) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione
PubChem CID18792589
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione
SMILESNc1nc2[nH]c(=O)n(O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C11H9N5O3/c12-10-13-8-7(16(19)11(18)14-8)9(17)15(10)6-4-2-1-3-5-6/h1-5,19H,(H2,12,13)(H,14,18)
InChIKeyQTLZXFWILRIMMP-UHFFFAOYSA-N
XLogP-0.31
TPSA118.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione?
The IUPAC name of 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione (CID 18792589) is 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione.
What is the SMILES notation for 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione?
The canonical SMILES for 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione is Nc1nc2[nH]c(=O)n(O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione?
The InChIKey is QTLZXFWILRIMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c12-10-13-8-7(16(19)11(18)14-8)9(17)15(10)6-4-2-1-3-5-6/h1-5,19H,(H2,12,13)(H,14,18).
What are the key properties of 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione?
2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione has a molecular weight of 259.23 g/mol, XLogP of -0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-hydroxy-1-phenyl-9H-purine-6,8-dione is sourced from PubChem (CID 18792589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).