3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium

C10H14N4O3PS+ — CID 146613546

IUPAC3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium
SMILESCOP(=O)(CC[n+]1cc(-c2ncccn2)sn1)OC
InChIInChI=1S/C10H14N4O3PS/c1-16-18(15,17-2)7-6-14-8-9(19-13-14)10-11-4-3-5-12-10/h3-5,8H,6-7H2,1-2H3/q+1
InChIKeyLXAQPDVTMASNRG-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.37
Rot. Bonds6

About 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium

3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium (PubChem CID 146613546) has the molecular formula C10H14N4O3PS+ and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium.

Molecular Properties

Compound Name3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium
PubChem CID146613546
Molecular FormulaC10H14N4O3PS+
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium
SMILESCOP(=O)(CC[n+]1cc(-c2ncccn2)sn1)OC
InChIInChI=1S/C10H14N4O3PS/c1-16-18(15,17-2)7-6-14-8-9(19-13-14)10-11-4-3-5-12-10/h3-5,8H,6-7H2,1-2H3/q+1
InChIKeyLXAQPDVTMASNRG-UHFFFAOYSA-N
XLogP1.37
TPSA78.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
The IUPAC name of 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium (CID 146613546) is 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium.
What is the SMILES notation for 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
The canonical SMILES for 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium is COP(=O)(CC[n+]1cc(-c2ncccn2)sn1)OC.
What is the InChIKey of 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
The InChIKey is LXAQPDVTMASNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3PS/c1-16-18(15,17-2)7-6-14-8-9(19-13-14)10-11-4-3-5-12-10/h3-5,8H,6-7H2,1-2H3/q+1.
What are the key properties of 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium has a molecular weight of 301.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dimethoxyphosphorylethyl)-5-pyrimidin-2-ylthiadiazol-3-ium is sourced from PubChem (CID 146613546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).