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

C9H11N2NaO7 — CID 23664810

IUPACsodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate
SMILESCC(C)n1c(=O)[nH]c(C(=O)[O-])c(C(=O)O)c1=O.O.[Na+]
InChIInChI=1S/C9H10N2O6.Na.H2O/c1-3(2)11-6(12)4(7(13)14)5(8(15)16)10-9(11)17;;/h3H,1-2H3,(H,10,17)(H,13,14)(H,15,16);;1H2/q;+1;/p-1
InChIKeyGSPDPRPUWXAJJL-UHFFFAOYSA-M
MW282.18 g/mol
LogP-5.64
Rot. Bonds3

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

sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate (PubChem CID 23664810) has the molecular formula C9H11N2NaO7 and a molecular weight of 282.18 g/mol. Its IUPAC name is sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate.

Molecular Properties

Compound Namesodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate
PubChem CID23664810
Molecular FormulaC9H11N2NaO7
Molecular Weight282.18 g/mol
Exact Mass282.05
IUPAC Namesodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate
SMILESCC(C)n1c(=O)[nH]c(C(=O)[O-])c(C(=O)O)c1=O.O.[Na+]
InChIInChI=1S/C9H10N2O6.Na.H2O/c1-3(2)11-6(12)4(7(13)14)5(8(15)16)10-9(11)17;;/h3H,1-2H3,(H,10,17)(H,13,14)(H,15,16);;1H2/q;+1;/p-1
InChIKeyGSPDPRPUWXAJJL-UHFFFAOYSA-M
XLogP-5.64
TPSA163.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 5-5.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate?
The IUPAC name of sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate (CID 23664810) is sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate.
What is the SMILES notation for sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate?
The canonical SMILES for sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate is CC(C)n1c(=O)[nH]c(C(=O)[O-])c(C(=O)O)c1=O.O.[Na+].
What is the InChIKey of sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate?
The InChIKey is GSPDPRPUWXAJJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N2O6.Na.H2O/c1-3(2)11-6(12)4(7(13)14)5(8(15)16)10-9(11)17;;/h3H,1-2H3,(H,10,17)(H,13,14)(H,15,16);;1H2/q;+1;/p-1.
What are the key properties of sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate?
sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate has a molecular weight of 282.18 g/mol, XLogP of -5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate is sourced from PubChem (CID 23664810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).