2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid

C9H13N3O4 — CID 67221976

IUPAC2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid
SMILESCCC(Cn1c(=O)cc(N)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-2-5(8(14)15)4-12-7(13)3-6(10)11-9(12)16/h3,5H,2,4,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyOKNWFXBHKXSAGX-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.77
Rot. Bonds4

About 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid

2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid (PubChem CID 67221976) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid
PubChem CID67221976
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid
SMILESCCC(Cn1c(=O)cc(N)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-2-5(8(14)15)4-12-7(13)3-6(10)11-9(12)16/h3,5H,2,4,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyOKNWFXBHKXSAGX-UHFFFAOYSA-N
XLogP-0.77
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid?
The IUPAC name of 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid (CID 67221976) is 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid is CCC(Cn1c(=O)cc(N)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid?
The InChIKey is OKNWFXBHKXSAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-5(8(14)15)4-12-7(13)3-6(10)11-9(12)16/h3,5H,2,4,10H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid?
2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)methyl]butanoic acid is sourced from PubChem (CID 67221976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).