2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one

C6H9N5O2 — CID 54158022

IUPAC2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
SMILESO=C1NC(NO)NC2=NCC=NC12
InChIInChI=1S/C6H9N5O2/c12-5-3-4(8-2-1-7-3)9-6(10-5)11-13/h1,3,6,11,13H,2H2,(H,8,9)(H,10,12)
InChIKeyOMLDCWBYDGCBHL-UHFFFAOYSA-N
MW183.17 g/mol
LogP-2.18
Rot. Bonds1

About 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one

2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one (PubChem CID 54158022) has the molecular formula C6H9N5O2 and a molecular weight of 183.17 g/mol. Its IUPAC name is 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one.

Molecular Properties

Compound Name2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
PubChem CID54158022
Molecular FormulaC6H9N5O2
Molecular Weight183.17 g/mol
Exact Mass183.08
IUPAC Name2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
SMILESO=C1NC(NO)NC2=NCC=NC12
InChIInChI=1S/C6H9N5O2/c12-5-3-4(8-2-1-7-3)9-6(10-5)11-13/h1,3,6,11,13H,2H2,(H,8,9)(H,10,12)
InChIKeyOMLDCWBYDGCBHL-UHFFFAOYSA-N
XLogP-2.18
TPSA98.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-2.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 53675801
2-(methylamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 53695782
2-oxo-N-(4-oxo-2,3,4a,7-tetrahydro-1H-pteridin-2-yl)propanamide
CID 53747632
1-Methyl-2-(methylamino)-2,3,4a,7-tetrahydropteridin-4-one
CID 54233822
2-amino-6-methyl-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 54537290
3,4a,7,8-tetrahydro-2H-pteridin-4-one
CID 57074695
2-oxo-N-[(2R)-4-oxo-2,3,4a,7-tetrahydro-1H-pteridin-2-yl]propanamide
CID 91185008
2-amino-6-(2-iminoethyl)-2,3,4a,7-tetrahydro-1H-pteridin-4-one
CID 91486221
4a,5,6,7-tetrahydro-1H-pteridine-2,4-dione
CID 129632103
2-amino-2,3,4a,5,6,7-hexahydro-1H-pteridin-4-one
CID 152342273
2-Amino-1-hydroxy-2,3,4a,5-tetrahydropteridin-4-one
CID 162372467

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one?
The IUPAC name of 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one (CID 54158022) is 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one.
What is the SMILES notation for 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one?
The canonical SMILES for 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one is O=C1NC(NO)NC2=NCC=NC12.
What is the InChIKey of 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one?
The InChIKey is OMLDCWBYDGCBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O2/c12-5-3-4(8-2-1-7-3)9-6(10-5)11-13/h1,3,6,11,13H,2H2,(H,8,9)(H,10,12).
What are the key properties of 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one?
2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one has a molecular weight of 183.17 g/mol, XLogP of -2.18, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxyamino)-2,3,4a,7-tetrahydro-1H-pteridin-4-one is sourced from PubChem (CID 54158022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).