6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione

C9H9N5O4 — CID 136711683

IUPAC6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione
SMILESCn1c(=O)c2nc(/C=N/O)c(=O)[nH]c2n(C)c1=O
InChIInChI=1S/C9H9N5O4/c1-13-6-5(8(16)14(2)9(13)17)11-4(3-10-18)7(15)12-6/h3,18H,1-2H3,(H,12,15)/b10-3+
InChIKeyQSTATZFXWUCYMW-XCVCLJGOSA-N
MW251.20 g/mol
LogP-1.87
Rot. Bonds1

About 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione

6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione (PubChem CID 136711683) has the molecular formula C9H9N5O4 and a molecular weight of 251.20 g/mol. Its IUPAC name is 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione.

Molecular Properties

Compound Name6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione
PubChem CID136711683
Molecular FormulaC9H9N5O4
Molecular Weight251.20 g/mol
Exact Mass251.07
IUPAC Name6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione
SMILESCn1c(=O)c2nc(/C=N/O)c(=O)[nH]c2n(C)c1=O
InChIInChI=1S/C9H9N5O4/c1-13-6-5(8(16)14(2)9(13)17)11-4(3-10-18)7(15)12-6/h3,18H,1-2H3,(H,12,15)/b10-3+
InChIKeyQSTATZFXWUCYMW-XCVCLJGOSA-N
XLogP-1.87
TPSA122.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione?
The IUPAC name of 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione (CID 136711683) is 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione.
What is the SMILES notation for 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione?
The canonical SMILES for 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione is Cn1c(=O)c2nc(/C=N/O)c(=O)[nH]c2n(C)c1=O.
What is the InChIKey of 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione?
The InChIKey is QSTATZFXWUCYMW-XCVCLJGOSA-N. The full InChI is InChI=1S/C9H9N5O4/c1-13-6-5(8(16)14(2)9(13)17)11-4(3-10-18)7(15)12-6/h3,18H,1-2H3,(H,12,15)/b10-3+.
What are the key properties of 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione?
6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione has a molecular weight of 251.20 g/mol, XLogP of -1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-hydroxyiminomethyl]-1,3-dimethyl-8H-pteridine-2,4,7-trione is sourced from PubChem (CID 136711683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).