sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate

C10H13N2NaO7 — CID 23664819

IUPACsodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
SMILESCCCCn1c(=O)[nH]c(C(=O)[O-])c(C(=O)O)c1=O.O.[Na+]
InChIInChI=1S/C10H12N2O6.Na.H2O/c1-2-3-4-12-7(13)5(8(14)15)6(9(16)17)11-10(12)18;;/h2-4H2,1H3,(H,11,18)(H,14,15)(H,16,17);;1H2/q;+1;/p-1
InChIKeyZCNPYROSPCKFBS-UHFFFAOYSA-M
MW296.21 g/mol
LogP-5.42
Rot. Bonds5

About sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate

sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate (PubChem CID 23664819) has the molecular formula C10H13N2NaO7 and a molecular weight of 296.21 g/mol. Its IUPAC name is sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate.

Molecular Properties

Compound Namesodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
PubChem CID23664819
Molecular FormulaC10H13N2NaO7
Molecular Weight296.21 g/mol
Exact Mass296.06
IUPAC Namesodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
SMILESCCCCn1c(=O)[nH]c(C(=O)[O-])c(C(=O)O)c1=O.O.[Na+]
InChIInChI=1S/C10H12N2O6.Na.H2O/c1-2-3-4-12-7(13)5(8(14)15)6(9(16)17)11-10(12)18;;/h2-4H2,1H3,(H,11,18)(H,14,15)(H,16,17);;1H2/q;+1;/p-1
InChIKeyZCNPYROSPCKFBS-UHFFFAOYSA-M
XLogP-5.42
TPSA163.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 5-5.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
The IUPAC name of sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate (CID 23664819) is sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate.
What is the SMILES notation for sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
The canonical SMILES for sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate is CCCCn1c(=O)[nH]c(C(=O)[O-])c(C(=O)O)c1=O.O.[Na+].
What is the InChIKey of sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
The InChIKey is ZCNPYROSPCKFBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O6.Na.H2O/c1-2-3-4-12-7(13)5(8(14)15)6(9(16)17)11-10(12)18;;/h2-4H2,1H3,(H,11,18)(H,14,15)(H,16,17);;1H2/q;+1;/p-1.
What are the key properties of sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate has a molecular weight of 296.21 g/mol, XLogP of -5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-butyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate is sourced from PubChem (CID 23664819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).