3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid

C7H10N2O6S — CID 54332012

IUPAC3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid
SMILESO=c1cc(O)n(CCCS(=O)(=O)O)c(=O)[nH]1
InChIInChI=1S/C7H10N2O6S/c10-5-4-6(11)9(7(12)8-5)2-1-3-16(13,14)15/h4,11H,1-3H2,(H,8,10,12)(H,13,14,15)
InChIKeySYZRMJKTLYCQJZ-UHFFFAOYSA-N
MW250.23 g/mol
LogP-1.48
Rot. Bonds4

About 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid

3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid (PubChem CID 54332012) has the molecular formula C7H10N2O6S and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid
PubChem CID54332012
Molecular FormulaC7H10N2O6S
Molecular Weight250.23 g/mol
Exact Mass250.03
IUPAC Name3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid
SMILESO=c1cc(O)n(CCCS(=O)(=O)O)c(=O)[nH]1
InChIInChI=1S/C7H10N2O6S/c10-5-4-6(11)9(7(12)8-5)2-1-3-16(13,14)15/h4,11H,1-3H2,(H,8,10,12)(H,13,14,15)
InChIKeySYZRMJKTLYCQJZ-UHFFFAOYSA-N
XLogP-1.48
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid (CID 54332012) is 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid is O=c1cc(O)n(CCCS(=O)(=O)O)c(=O)[nH]1.
What is the InChIKey of 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid?
The InChIKey is SYZRMJKTLYCQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O6S/c10-5-4-6(11)9(7(12)8-5)2-1-3-16(13,14)15/h4,11H,1-3H2,(H,8,10,12)(H,13,14,15).
What are the key properties of 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid?
3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid has a molecular weight of 250.23 g/mol, XLogP of -1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-2,4-dioxopyrimidin-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 54332012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).