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

C20H24N8O4 — CID 136961657

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESNc1nc2ncc(CNc3ccc(C(=O)NCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C20H24N8O4/c21-20-26-17-16(19(31)27-20)25-14(11-24-17)10-23-13-7-5-12(6-8-13)18(30)22-9-3-1-2-4-15(29)28-32/h5-8,11,23,32H,1-4,9-10H2,(H,22,30)(H,28,29)(H3,21,24,26,27,31)
InChIKeyLAPSXONRKCNPMH-UHFFFAOYSA-N
MW440.46 g/mol
LogP0.70
Rot. Bonds10

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

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide (PubChem CID 136961657) has the molecular formula C20H24N8O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
PubChem CID136961657
Molecular FormulaC20H24N8O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESNc1nc2ncc(CNc3ccc(C(=O)NCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C20H24N8O4/c21-20-26-17-16(19(31)27-20)25-14(11-24-17)10-23-13-7-5-12(6-8-13)18(30)22-9-3-1-2-4-15(29)28-32/h5-8,11,23,32H,1-4,9-10H2,(H,22,30)(H,28,29)(H3,21,24,26,27,31)
InChIKeyLAPSXONRKCNPMH-UHFFFAOYSA-N
XLogP0.70
TPSA188.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 50.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide (CID 136961657) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide is Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The InChIKey is LAPSXONRKCNPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O4/c21-20-26-17-16(19(31)27-20)25-14(11-24-17)10-23-13-7-5-12(6-8-13)18(30)22-9-3-1-2-4-15(29)28-32/h5-8,11,23,32H,1-4,9-10H2,(H,22,30)(H,28,29)(H3,21,24,26,27,31).
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide has a molecular weight of 440.46 g/mol, XLogP of 0.70, 10 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-[6-(hydroxyamino)-6-oxohexyl]benzamide is sourced from PubChem (CID 136961657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).