methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate

C7H8N2O4S — CID 23825806

IUPACmethyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate
SMILESCOC(=O)SCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C7H8N2O4S/c1-13-7(12)14-3-4-8-5(10)2-6(11)9-4/h2H,3H2,1H3,(H2,8,9,10,11)
InChIKeyHXNCAEGHXIBKPI-UHFFFAOYSA-N
MW216.22 g/mol
LogP0.48
Rot. Bonds2

About methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate

methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate (PubChem CID 23825806) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate.

Molecular Properties

Compound Namemethyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate
PubChem CID23825806
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Namemethyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate
SMILESCOC(=O)SCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C7H8N2O4S/c1-13-7(12)14-3-4-8-5(10)2-6(11)9-4/h2H,3H2,1H3,(H2,8,9,10,11)
InChIKeyHXNCAEGHXIBKPI-UHFFFAOYSA-N
XLogP0.48
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate?
The IUPAC name of methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate (CID 23825806) is methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate.
What is the SMILES notation for methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate?
The canonical SMILES for methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate is COC(=O)SCc1nc(O)cc(=O)[nH]1.
What is the InChIKey of methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate?
The InChIKey is HXNCAEGHXIBKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c1-13-7(12)14-3-4-8-5(10)2-6(11)9-4/h2H,3H2,1H3,(H2,8,9,10,11).
What are the key properties of methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate?
methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate has a molecular weight of 216.22 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-hydroxy-6-oxo-1H-pyrimidin-2-yl)methylsulfanylformate is sourced from PubChem (CID 23825806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).