[1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate

C10H12ClN3O5S — CID 118246508

IUPAC[1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(=O)N1c1nc(Cl)ncc1O
InChIInChI=1S/C10H12ClN3O5S/c1-20(17,18)19-5-6-2-3-8(16)14(6)9-7(15)4-12-10(11)13-9/h4,6,15H,2-3,5H2,1H3
InChIKeyRPGKBIAVUKMSJC-UHFFFAOYSA-N
MW321.74 g/mol
LogP0.31
Rot. Bonds4

About [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate

[1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 118246508) has the molecular formula C10H12ClN3O5S and a molecular weight of 321.74 g/mol. Its IUPAC name is [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate
PubChem CID118246508
Molecular FormulaC10H12ClN3O5S
Molecular Weight321.74 g/mol
Exact Mass321.02
IUPAC Name[1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(=O)N1c1nc(Cl)ncc1O
InChIInChI=1S/C10H12ClN3O5S/c1-20(17,18)19-5-6-2-3-8(16)14(6)9-7(15)4-12-10(11)13-9/h4,6,15H,2-3,5H2,1H3
InChIKeyRPGKBIAVUKMSJC-UHFFFAOYSA-N
XLogP0.31
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate (CID 118246508) is [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CCC(=O)N1c1nc(Cl)ncc1O.
What is the InChIKey of [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is RPGKBIAVUKMSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O5S/c1-20(17,18)19-5-6-2-3-8(16)14(6)9-7(15)4-12-10(11)13-9/h4,6,15H,2-3,5H2,1H3.
What are the key properties of [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate?
[1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 321.74 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-hydroxypyrimidin-4-yl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 118246508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).