4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide

C19H22N8O4 — CID 136961656

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
SMILESNc1nc2ncc(CNc3ccc(C(=O)NCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C19H22N8O4/c20-19-25-16-15(18(30)26-19)24-13(10-23-16)9-22-12-6-4-11(5-7-12)17(29)21-8-2-1-3-14(28)27-31/h4-7,10,22,31H,1-3,8-9H2,(H,21,29)(H,27,28)(H3,20,23,25,26,30)
InChIKeyFLBKQTSHSCEGFM-UHFFFAOYSA-N
MW426.44 g/mol
LogP0.31
Rot. Bonds9

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide (PubChem CID 136961656) has the molecular formula C19H22N8O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
PubChem CID136961656
Molecular FormulaC19H22N8O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide
SMILESNc1nc2ncc(CNc3ccc(C(=O)NCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C19H22N8O4/c20-19-25-16-15(18(30)26-19)24-13(10-23-16)9-22-12-6-4-11(5-7-12)17(29)21-8-2-1-3-14(28)27-31/h4-7,10,22,31H,1-3,8-9H2,(H,21,29)(H,27,28)(H3,20,23,25,26,30)
InChIKeyFLBKQTSHSCEGFM-UHFFFAOYSA-N
XLogP0.31
TPSA188.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide 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 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide (CID 136961656) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide is Nc1nc2ncc(CNc3ccc(C(=O)NCCCCC(=O)NO)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
The InChIKey is FLBKQTSHSCEGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O4/c20-19-25-16-15(18(30)26-19)24-13(10-23-16)9-22-12-6-4-11(5-7-12)17(29)21-8-2-1-3-14(28)27-31/h4-7,10,22,31H,1-3,8-9H2,(H,21,29)(H,27,28)(H3,20,23,25,26,30).
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide has a molecular weight of 426.44 g/mol, XLogP of 0.31, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[5-(hydroxyamino)-5-oxopentyl]benzamide is sourced from PubChem (CID 136961656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).