1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione

C13H16N4O7S — CID 172841071

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione (PubChem CID 172841071) has the molecular formula C13H16N4O7S and a molecular weight of 372.36 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione
• PubChem CID: 172841071
• Molecular Formula: C13H16N4O7S
• Molecular Weight: 372.36 g/mol
• Exact Mass: 372.07
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione
• SMILES: O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1cc[nH]c(=O)[nH]1
• InChI: InChI=1S/C9H12N2O5S.C4H4N2O2/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15;7-3-1-2-5-4(8)6-3/h1-2,4,6-8,12-14H,3H2,(H,10,15,17);1-2H,(H2,5,6,7,8)/t4-,6-,7-,8-;/m1./s1
• InChIKey: WUMKGWYBEMIVAV-IAIGYFSYSA-N
• XLogP: -2.42
• TPSA: 173.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.36
LogP ≤ 5	-2.42
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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione (CID 172841071) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione is O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1cc[nH]c(=O)[nH]1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione?

The InChIKey is WUMKGWYBEMIVAV-IAIGYFSYSA-N. The full InChI is InChI=1S/C9H12N2O5S.C4H4N2O2/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15;7-3-1-2-5-4(8)6-3/h1-2,4,6-8,12-14H,3H2,(H,10,15,17);1-2H,(H2,5,6,7,8)/t4-,6-,7-,8-;/m1./s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione has a molecular weight of 372.36 g/mol, XLogP of -2.42, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 172841071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).