1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

C12H17ClN2O4S — CID 126759328

About 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 126759328) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
• PubChem CID: 126759328
• Molecular Formula: C12H17ClN2O4S
• Molecular Weight: 320.80 g/mol
• Exact Mass: 320.06
• IUPAC Name: 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(CSC)[C@@H](O)[C@H]1Cl
• InChI: InChI=1S/C12H17ClN2O4S/c1-7-14-8(17)3-4-15(7)11-9(13)10(18)12(5-16,19-11)6-20-2/h3-4,9-11,16,18H,1,5-6H2,2H3,(H,14,17)/t9-,10+,11-,12+/m1/s1
• InChIKey: MENFTXXOLMSTQQ-KXNHARMFSA-N
• XLogP: -0.18
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.80
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?

The IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 126759328) is 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?

The canonical SMILES for 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is C=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(CSC)[C@@H](O)[C@H]1Cl.

What is the InChIKey of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?

The InChIKey is MENFTXXOLMSTQQ-KXNHARMFSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-7-14-8(17)3-4-15(7)11-9(13)10(18)12(5-16,19-11)6-20-2/h3-4,9-11,16,18H,1,5-6H2,2H3,(H,14,17)/t9-,10+,11-,12+/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?

1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 320.80 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 126759328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).