sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid

C9H11N3NaO5+ — CID 126478514

IUPACsodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C9H11N3O5.Na/c13-6-4-5(11-9(17)12-6)8(16)10-3-1-2-7(14)15;/h4H,1-3H2,(H,10,16)(H,14,15)(H2,11,12,13,17);/q;+1
InChIKeyBFANPSDSFPBWCT-UHFFFAOYSA-N
MW264.19 g/mol
LogP-4.34
Rot. Bonds5

About sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid

sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid (PubChem CID 126478514) has the molecular formula C9H11N3NaO5+ and a molecular weight of 264.19 g/mol. Its IUPAC name is sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Namesodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
PubChem CID126478514
Molecular FormulaC9H11N3NaO5+
Molecular Weight264.19 g/mol
Exact Mass264.06
IUPAC Namesodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C9H11N3O5.Na/c13-6-4-5(11-9(17)12-6)8(16)10-3-1-2-7(14)15;/h4H,1-3H2,(H,10,16)(H,14,15)(H2,11,12,13,17);/q;+1
InChIKeyBFANPSDSFPBWCT-UHFFFAOYSA-N
XLogP-4.34
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 5-4.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid?
The IUPAC name of sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid (CID 126478514) is sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid.
What is the SMILES notation for sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid?
The canonical SMILES for sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+].
What is the InChIKey of sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid?
The InChIKey is BFANPSDSFPBWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5.Na/c13-6-4-5(11-9(17)12-6)8(16)10-3-1-2-7(14)15;/h4H,1-3H2,(H,10,16)(H,14,15)(H2,11,12,13,17);/q;+1.
What are the key properties of sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid?
sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid has a molecular weight of 264.19 g/mol, XLogP of -4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 126478514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).