3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione

C12H11N5O4 — CID 163408619

IUPAC3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione
SMILESNn1c(=O)n(Cc2ccccc2O)c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C12H11N5O4/c13-17-9-8(14-11(20)15-9)10(19)16(12(17)21)5-6-3-1-2-4-7(6)18/h1-4,18H,5,13H2,(H2,14,15,20)
InChIKeyZYEZRMHWFMTENI-UHFFFAOYSA-N
MW289.25 g/mol
LogP-1.35
Rot. Bonds2

About 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione

3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione (PubChem CID 163408619) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione
PubChem CID163408619
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione
SMILESNn1c(=O)n(Cc2ccccc2O)c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C12H11N5O4/c13-17-9-8(14-11(20)15-9)10(19)16(12(17)21)5-6-3-1-2-4-7(6)18/h1-4,18H,5,13H2,(H2,14,15,20)
InChIKeyZYEZRMHWFMTENI-UHFFFAOYSA-N
XLogP-1.35
TPSA138.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione?
The IUPAC name of 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione (CID 163408619) is 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione.
What is the SMILES notation for 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione?
The canonical SMILES for 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione is Nn1c(=O)n(Cc2ccccc2O)c(=O)c2[nH]c(=O)[nH]c21.
What is the InChIKey of 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione?
The InChIKey is ZYEZRMHWFMTENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c13-17-9-8(14-11(20)15-9)10(19)16(12(17)21)5-6-3-1-2-4-7(6)18/h1-4,18H,5,13H2,(H2,14,15,20).
What are the key properties of 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione?
3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione has a molecular weight of 289.25 g/mol, XLogP of -1.35, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2-hydroxyphenyl)methyl]-7,9-dihydropurine-2,6,8-trione is sourced from PubChem (CID 163408619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).