[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate

C6H8F3N3O7P2 — CID 1722

IUPAC[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate
SMILESNc1nc(C(F)(F)F)ncc1COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
InChIKeyUKNJCTHTCAKKNG-UHFFFAOYSA-N
MW353.09 g/mol
LogP0.80
Rot. Bonds5

About [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate

[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate (PubChem CID 1722) has the molecular formula C6H8F3N3O7P2 and a molecular weight of 353.09 g/mol. Its IUPAC name is [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate
PubChem CID1722
Molecular FormulaC6H8F3N3O7P2
Molecular Weight353.09 g/mol
Exact Mass352.98
IUPAC Name[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate
SMILESNc1nc(C(F)(F)F)ncc1COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
InChIKeyUKNJCTHTCAKKNG-UHFFFAOYSA-N
XLogP0.80
TPSA165.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.09
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-2-methyl-5-phosphomethylpyrimidine
CID 216
(4-Amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate
CID 217
4-Amino-2-methyl-5-(diphosphooxymethyl)pyrimidine
CID 25245586
4-Amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-)
CID 25244846
[4-Amino-2-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 23615502
4-Amino-2-methoxy-5-hydroxymethylpyrimidine pyrophosphate
CID 46173469
(4-Amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid
CID 86589662
CID 129247161
CID 129247161
(4-Amino-2-methylpyrimidin-5-yl)methanol;phosphono dihydrogen phosphate
CID 22290169
[4-Amino-2-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]methanol
CID 163493902
Phosphoric acid;5-(trifluoromethyl)pyrimidin-2-amine
CID 176289985
4-Amino-5-hydroxymethyl-2-methylpyrimidine pyrophosphate
CID 16126786

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate (CID 1722) is [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate is Nc1nc(C(F)(F)F)ncc1COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate?
The InChIKey is UKNJCTHTCAKKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15).
What are the key properties of [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate?
[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate has a molecular weight of 353.09 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 1722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).