disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate

C8H6N2Na2O6 — CID 140535961

IUPACdisodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate
SMILESO=C([O-])Cc1c[nH]c(=O)n(CC(=O)[O-])c1=O.[Na+].[Na+]
InChIInChI=1S/C8H8N2O6.2Na/c11-5(12)1-4-2-9-8(16)10(7(4)15)3-6(13)14;;/h2H,1,3H2,(H,9,16)(H,11,12)(H,13,14);;/q;2*+1/p-2
InChIKeyHOLVFHNBQTUXNJ-UHFFFAOYSA-L
MW272.12 g/mol
LogP-10.41
Rot. Bonds4

About disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate

disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate (PubChem CID 140535961) has the molecular formula C8H6N2Na2O6 and a molecular weight of 272.12 g/mol. Its IUPAC name is disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namedisodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate
PubChem CID140535961
Molecular FormulaC8H6N2Na2O6
Molecular Weight272.12 g/mol
Exact Mass272.00
IUPAC Namedisodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate
SMILESO=C([O-])Cc1c[nH]c(=O)n(CC(=O)[O-])c1=O.[Na+].[Na+]
InChIInChI=1S/C8H8N2O6.2Na/c11-5(12)1-4-2-9-8(16)10(7(4)15)3-6(13)14;;/h2H,1,3H2,(H,9,16)(H,11,12)(H,13,14);;/q;2*+1/p-2
InChIKeyHOLVFHNBQTUXNJ-UHFFFAOYSA-L
XLogP-10.41
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 5-10.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate?
The IUPAC name of disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate (CID 140535961) is disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate.
What is the SMILES notation for disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate?
The canonical SMILES for disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate is O=C([O-])Cc1c[nH]c(=O)n(CC(=O)[O-])c1=O.[Na+].[Na+].
What is the InChIKey of disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate?
The InChIKey is HOLVFHNBQTUXNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8N2O6.2Na/c11-5(12)1-4-2-9-8(16)10(7(4)15)3-6(13)14;;/h2H,1,3H2,(H,9,16)(H,11,12)(H,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate?
disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate has a molecular weight of 272.12 g/mol, XLogP of -10.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[3-(carboxylatomethyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetate is sourced from PubChem (CID 140535961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).