(6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate

C7H7F3N3O3PS — CID 129098860

IUPAC(6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncc2c(n1)CN(P)C2)C(F)(F)F
InChIInChI=1S/C7H7F3N3O3PS/c8-7(9,10)18(14,15)16-6-11-1-4-2-13(17)3-5(4)12-6/h1H,2-3,17H2
InChIKeyQIUUSVKGLHRAQJ-UHFFFAOYSA-N
MW301.19 g/mol
LogP0.81
Rot. Bonds2

About (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate

(6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate (PubChem CID 129098860) has the molecular formula C7H7F3N3O3PS and a molecular weight of 301.19 g/mol. Its IUPAC name is (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate
PubChem CID129098860
Molecular FormulaC7H7F3N3O3PS
Molecular Weight301.19 g/mol
Exact Mass300.99
IUPAC Name(6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncc2c(n1)CN(P)C2)C(F)(F)F
InChIInChI=1S/C7H7F3N3O3PS/c8-7(9,10)18(14,15)16-6-11-1-4-2-13(17)3-5(4)12-6/h1H,2-3,17H2
InChIKeyQIUUSVKGLHRAQJ-UHFFFAOYSA-N
XLogP0.81
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate (CID 129098860) is (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ncc2c(n1)CN(P)C2)C(F)(F)F.
What is the InChIKey of (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate?
The InChIKey is QIUUSVKGLHRAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N3O3PS/c8-7(9,10)18(14,15)16-6-11-1-4-2-13(17)3-5(4)12-6/h1H,2-3,17H2.
What are the key properties of (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate?
(6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate has a molecular weight of 301.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phosphanyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 129098860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).