2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid

C11H14N2O8S — CID 87194780

About 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid

2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid (PubChem CID 87194780) has the molecular formula C11H14N2O8S and a molecular weight of 334.31 g/mol. Its IUPAC name is 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid
• PubChem CID: 87194780
• Molecular Formula: C11H14N2O8S
• Molecular Weight: 334.31 g/mol
• Exact Mass: 334.05
• IUPAC Name: 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid
• SMILES: O=C(O)C(O)c1cn([C@H]2O[C@@H](CO)C(O)C2O)c(=S)[nH]c1=O
• InChI: InChI=1S/C11H14N2O8S/c14-2-4-6(16)7(17)9(21-4)13-1-3(5(15)10(19)20)8(18)12-11(13)22/h1,4-7,9,14-17H,2H2,(H,19,20)(H,12,18,22)/t4-,5?,6?,7?,9-/m0/s1
• InChIKey: LQBAOZCPLBRQRG-GTTMXHHVSA-N
• XLogP: -2.36
• TPSA: 165.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.31
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid?

The IUPAC name of 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid (CID 87194780) is 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid?

The canonical SMILES for 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid is O=C(O)C(O)c1cn([C@H]2O[C@@H](CO)C(O)C2O)c(=S)[nH]c1=O.

What is the InChIKey of 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid?

The InChIKey is LQBAOZCPLBRQRG-GTTMXHHVSA-N. The full InChI is InChI=1S/C11H14N2O8S/c14-2-4-6(16)7(17)9(21-4)13-1-3(5(15)10(19)20)8(18)12-11(13)22/h1,4-7,9,14-17H,2H2,(H,19,20)(H,12,18,22)/t4-,5?,6?,7?,9-/m0/s1.

What are the key properties of 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid?

2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid has a molecular weight of 334.31 g/mol, XLogP of -2.36, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 87194780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).