1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate

C16H20N4O8 — CID 139127745

IUPAC1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate
SMILESO.O=C(NCCOCCNC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O
InChIInChI=1S/C16H18N4O7.H2O/c21-13-5-1-3-11(19(13)25)15(23)17-7-9-27-10-8-18-16(24)12-4-2-6-14(22)20(12)26;/h1-6,25-26H,7-10H2,(H,17,23)(H,18,24);1H2
InChIKeyKEQDWTLTUNEPKX-UHFFFAOYSA-N
MW396.36 g/mol
LogP-2.16
Rot. Bonds8

About 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate

1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate (PubChem CID 139127745) has the molecular formula C16H20N4O8 and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate.

Molecular Properties

Compound Name1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate
PubChem CID139127745
Molecular FormulaC16H20N4O8
Molecular Weight396.36 g/mol
Exact Mass396.13
IUPAC Name1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate
SMILESO.O=C(NCCOCCNC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O
InChIInChI=1S/C16H18N4O7.H2O/c21-13-5-1-3-11(19(13)25)15(23)17-7-9-27-10-8-18-16(24)12-4-2-6-14(22)20(12)26;/h1-6,25-26H,7-10H2,(H,17,23)(H,18,24);1H2
InChIKeyKEQDWTLTUNEPKX-UHFFFAOYSA-N
XLogP-2.16
TPSA183.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate?
The IUPAC name of 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate (CID 139127745) is 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate.
What is the SMILES notation for 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate?
The canonical SMILES for 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate is O.O=C(NCCOCCNC(=O)c1cccc(=O)n1O)c1cccc(=O)n1O.
What is the InChIKey of 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate?
The InChIKey is KEQDWTLTUNEPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7.H2O/c21-13-5-1-3-11(19(13)25)15(23)17-7-9-27-10-8-18-16(24)12-4-2-6-14(22)20(12)26;/h1-6,25-26H,7-10H2,(H,17,23)(H,18,24);1H2.
What are the key properties of 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate?
1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate has a molecular weight of 396.36 g/mol, XLogP of -2.16, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[2-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethoxy]ethyl]-6-oxopyridine-2-carboxamide;hydrate is sourced from PubChem (CID 139127745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).