2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid

C8H8N2O6S — CID 91157059

IUPAC2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(O)cc(=O)n(CC(=O)O)c1=S
InChIInChI=1S/C8H8N2O6S/c11-4-1-5(12)10(3-7(15)16)8(17)9(4)2-6(13)14/h1,11H,2-3H2,(H,13,14)(H,15,16)
InChIKeyCXNHMTUQQZGGFZ-UHFFFAOYSA-N
MW260.23 g/mol
LogP-0.75
Rot. Bonds4

About 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid

2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid (PubChem CID 91157059) has the molecular formula C8H8N2O6S and a molecular weight of 260.23 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid
PubChem CID91157059
Molecular FormulaC8H8N2O6S
Molecular Weight260.23 g/mol
Exact Mass260.01
IUPAC Name2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(O)cc(=O)n(CC(=O)O)c1=S
InChIInChI=1S/C8H8N2O6S/c11-4-1-5(12)10(3-7(15)16)8(17)9(4)2-6(13)14/h1,11H,2-3H2,(H,13,14)(H,15,16)
InChIKeyCXNHMTUQQZGGFZ-UHFFFAOYSA-N
XLogP-0.75
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 54518409
2-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)acetic acid
CID 1403774
2-(2-oxo-4-phenylquinolin-1-yl)acetic acid
CID 13180338
2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 54503013
2-(6-cyano-2-oxoquinolin-1-yl)acetic acid
CID 68786009
2-(4-methyl-6-oxo-2-piperidin-1-ylpyrimidin-1-yl)acetic acid
CID 10933959
1,3-bis[(2R)-2-fluoro-2-phenylethyl]-6-hydroxypyrimidine-2,4-dione
CID 123775542
2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid
CID 130121792
2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)acetic acid
CID 54352516
2-[4-hydroxy-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1,3-thiazol-3-yl]acetic acid
CID 54008190
2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid
CID 60917585
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid (CID 91157059) is 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid is O=C(O)Cn1c(O)cc(=O)n(CC(=O)O)c1=S.
What is the InChIKey of 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid?
The InChIKey is CXNHMTUQQZGGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6S/c11-4-1-5(12)10(3-7(15)16)8(17)9(4)2-6(13)14/h1,11H,2-3H2,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid?
2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid has a molecular weight of 260.23 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetic acid is sourced from PubChem (CID 91157059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).