2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one

C13H19N6O5+ — CID 175303837

IUPAC2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one
SMILESC[n+]1c(N)cc[nH]c1=O.NC(CCn1c(=O)cc[nH]c1=O)C(=O)O
InChIInChI=1S/C8H11N3O4.C5H7N3O/c9-5(7(13)14)2-4-11-6(12)1-3-10-8(11)15;1-8-4(6)2-3-7-5(8)9/h1,3,5H,2,4,9H2,(H,10,15)(H,13,14);2-3H,1H3,(H2,6,7,9)/p+1
InChIKeyCURKTYRWKJKKNO-UHFFFAOYSA-O
MW339.33 g/mol
LogP-2.88
Rot. Bonds4

About 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one

2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one (PubChem CID 175303837) has the molecular formula C13H19N6O5+ and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one
PubChem CID175303837
Molecular FormulaC13H19N6O5+
Molecular Weight339.33 g/mol
Exact Mass339.14
IUPAC Name2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one
SMILESC[n+]1c(N)cc[nH]c1=O.NC(CCn1c(=O)cc[nH]c1=O)C(=O)O
InChIInChI=1S/C8H11N3O4.C5H7N3O/c9-5(7(13)14)2-4-11-6(12)1-3-10-8(11)15;1-8-4(6)2-3-7-5(8)9/h1,3,5H,2,4,9H2,(H,10,15)(H,13,14);2-3H,1H3,(H2,6,7,9)/p+1
InChIKeyCURKTYRWKJKKNO-UHFFFAOYSA-O
XLogP-2.88
TPSA180.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 21924808
2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1,4-dihydropyrimidin-2-one
CID 139391846
2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;6-amino-1-methylpyrimidin-2-one
CID 160214199
2-Amino-4-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 102467211

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one (CID 175303837) is 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one is C[n+]1c(N)cc[nH]c1=O.NC(CCn1c(=O)cc[nH]c1=O)C(=O)O.
What is the InChIKey of 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one?
The InChIKey is CURKTYRWKJKKNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N3O4.C5H7N3O/c9-5(7(13)14)2-4-11-6(12)1-3-10-8(11)15;1-8-4(6)2-3-7-5(8)9/h1,3,5H,2,4,9H2,(H,10,15)(H,13,14);2-3H,1H3,(H2,6,7,9)/p+1.
What are the key properties of 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one?
2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one has a molecular weight of 339.33 g/mol, XLogP of -2.88, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid;4-amino-3-methyl-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 175303837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).