4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid

C11H16N4O4 — CID 136972250

IUPAC4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESNc1c(NCC2(C(=O)O)CCOCC2)nc[nH]c1=O
InChIInChI=1S/C11H16N4O4/c12-7-8(14-6-15-9(7)16)13-5-11(10(17)18)1-3-19-4-2-11/h6H,1-5,12H2,(H,17,18)(H2,13,14,15,16)
InChIKeyDMVIFFKGOYSKBC-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.35
Rot. Bonds4

About 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid

4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 136972250) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID136972250
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESNc1c(NCC2(C(=O)O)CCOCC2)nc[nH]c1=O
InChIInChI=1S/C11H16N4O4/c12-7-8(14-6-15-9(7)16)13-5-11(10(17)18)1-3-19-4-2-11/h6H,1-5,12H2,(H,17,18)(H2,13,14,15,16)
InChIKeyDMVIFFKGOYSKBC-UHFFFAOYSA-N
XLogP-0.35
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
CID 136972251
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 137015911
2-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
CID 137015915

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (CID 136972250) is 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is Nc1c(NCC2(C(=O)O)CCOCC2)nc[nH]c1=O.
What is the InChIKey of 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is DMVIFFKGOYSKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c12-7-8(14-6-15-9(7)16)13-5-11(10(17)18)1-3-19-4-2-11/h6H,1-5,12H2,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of -0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 136972250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).