2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one

C9H12N6O2 — CID 163537979

IUPAC2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
SMILESCC(O)NCc1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C9H12N6O2/c1-4(16)11-2-5-3-12-7-6(13-5)8(17)15-9(10)14-7/h3-4,11,16H,2H2,1H3,(H3,10,12,14,15,17)
InChIKeyDYQIWDXIKLKGIH-UHFFFAOYSA-N
MW236.23 g/mol
LogP-1.28
Rot. Bonds3

About 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one

2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one (PubChem CID 163537979) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
PubChem CID163537979
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
SMILESCC(O)NCc1cnc2nc(N)[nH]c(=O)c2n1
InChIInChI=1S/C9H12N6O2/c1-4(16)11-2-5-3-12-7-6(13-5)8(17)15-9(10)14-7/h3-4,11,16H,2H2,1H3,(H3,10,12,14,15,17)
InChIKeyDYQIWDXIKLKGIH-UHFFFAOYSA-N
XLogP-1.28
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
CID 140645294
6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
CID 158588014
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
CID 136932722
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(5-oxohexan-2-yl)benzamide;ethane
CID 144831525
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide
CID 163838077
2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
CID 135408877
2-amino-6-(hydroxymethyl)-3H-pteridin-4-one;phosphono dihydrogen phosphate
CID 135764586
2-amino-6-(2-phenylethyl)-3H-pteridin-4-one
CID 135840208

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one (CID 163537979) is 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one is CC(O)NCc1cnc2nc(N)[nH]c(=O)c2n1.
What is the InChIKey of 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one?
The InChIKey is DYQIWDXIKLKGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-4(16)11-2-5-3-12-7-6(13-5)8(17)15-9(10)14-7/h3-4,11,16H,2H2,1H3,(H3,10,12,14,15,17).
What are the key properties of 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one?
2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one has a molecular weight of 236.23 g/mol, XLogP of -1.28, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one is sourced from PubChem (CID 163537979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).