4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C21H26N8O4 — CID 136961658

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESNc1nc2ncc(CNc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C21H26N8O4/c22-21-27-18-17(20(32)28-21)26-15(12-25-18)11-24-14-8-6-13(7-9-14)19(31)23-10-4-2-1-3-5-16(30)29-33/h6-9,12,24,33H,1-5,10-11H2,(H,23,31)(H,29,30)(H3,22,25,27,28,32)
InChIKeyFDKBZGYHEWRDAU-UHFFFAOYSA-N
MW454.49 g/mol
LogP1.09
Rot. Bonds11

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 136961658) has the molecular formula C21H26N8O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID136961658
Molecular FormulaC21H26N8O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESNc1nc2ncc(CNc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C21H26N8O4/c22-21-27-18-17(20(32)28-21)26-15(12-25-18)11-24-14-8-6-13(7-9-14)19(31)23-10-4-2-1-3-5-16(30)29-33/h6-9,12,24,33H,1-5,10-11H2,(H,23,31)(H,29,30)(H3,22,25,27,28,32)
InChIKeyFDKBZGYHEWRDAU-UHFFFAOYSA-N
XLogP1.09
TPSA188.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 51.09
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-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 136961658) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is FDKBZGYHEWRDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O4/c22-21-27-18-17(20(32)28-21)26-15(12-25-18)11-24-14-8-6-13(7-9-14)19(31)23-10-4-2-1-3-5-16(30)29-33/h6-9,12,24,33H,1-5,10-11H2,(H,23,31)(H,29,30)(H3,22,25,27,28,32).
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 454.49 g/mol, XLogP of 1.09, 11 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-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 136961658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).