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

C11H16N4O3PS+ — CID 146613260

IUPAC3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium
SMILESCOP(=O)(CCC[n+]1cc(-c2ncccn2)sn1)OC
InChIInChI=1S/C11H16N4O3PS/c1-17-19(16,18-2)8-4-7-15-9-10(20-14-15)11-12-5-3-6-13-11/h3,5-6,9H,4,7-8H2,1-2H3/q+1
InChIKeyVTMUQLPSKCGCLV-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.76
Rot. Bonds7

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

3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium (PubChem CID 146613260) has the molecular formula C11H16N4O3PS+ and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium.

Molecular Properties

Compound Name3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium
PubChem CID146613260
Molecular FormulaC11H16N4O3PS+
Molecular Weight315.31 g/mol
Exact Mass315.07
IUPAC Name3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium
SMILESCOP(=O)(CCC[n+]1cc(-c2ncccn2)sn1)OC
InChIInChI=1S/C11H16N4O3PS/c1-17-19(16,18-2)8-4-7-15-9-10(20-14-15)11-12-5-3-6-13-11/h3,5-6,9H,4,7-8H2,1-2H3/q+1
InChIKeyVTMUQLPSKCGCLV-UHFFFAOYSA-N
XLogP1.76
TPSA78.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.76
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-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
The IUPAC name of 3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium (CID 146613260) is 3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium.
What is the SMILES notation for 3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
The canonical SMILES for 3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium is COP(=O)(CCC[n+]1cc(-c2ncccn2)sn1)OC.
What is the InChIKey of 3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
The InChIKey is VTMUQLPSKCGCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3PS/c1-17-19(16,18-2)8-4-7-15-9-10(20-14-15)11-12-5-3-6-13-11/h3,5-6,9H,4,7-8H2,1-2H3/q+1.
What are the key properties of 3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium?
3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium has a molecular weight of 315.31 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dimethoxyphosphorylpropyl)-5-pyrimidin-2-ylthiadiazol-3-ium is sourced from PubChem (CID 146613260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).