[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid

C9H12F2N5O4P — CID 137497539

IUPAC[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2c(C[C@@H](OCP(=O)(O)O)C(F)F)cnn12
InChIInChI=1S/C9H12F2N5O4P/c10-7(11)6(20-4-21(17,18)19)1-5-2-15-16-8(5)13-3-14-9(16)12/h2-3,6-7H,1,4H2,(H2,12,13,14)(H2,17,18,19)/t6-/m1/s1
InChIKeyTXHPECJQNGRFJO-ZCFIWIBFSA-N
MW323.20 g/mol
LogP0.03
Rot. Bonds6

About [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid

[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid (PubChem CID 137497539) has the molecular formula C9H12F2N5O4P and a molecular weight of 323.20 g/mol. Its IUPAC name is [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid
PubChem CID137497539
Molecular FormulaC9H12F2N5O4P
Molecular Weight323.20 g/mol
Exact Mass323.06
IUPAC Name[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2c(C[C@@H](OCP(=O)(O)O)C(F)F)cnn12
InChIInChI=1S/C9H12F2N5O4P/c10-7(11)6(20-4-21(17,18)19)1-5-2-15-16-8(5)13-3-14-9(16)12/h2-3,6-7H,1,4H2,(H2,12,13,14)(H2,17,18,19)/t6-/m1/s1
InChIKeyTXHPECJQNGRFJO-ZCFIWIBFSA-N
XLogP0.03
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid (CID 137497539) is [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid is Nc1ncnc2c(C[C@@H](OCP(=O)(O)O)C(F)F)cnn12.
What is the InChIKey of [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid?
The InChIKey is TXHPECJQNGRFJO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12F2N5O4P/c10-7(11)6(20-4-21(17,18)19)1-5-2-15-16-8(5)13-3-14-9(16)12/h2-3,6-7H,1,4H2,(H2,12,13,14)(H2,17,18,19)/t6-/m1/s1.
What are the key properties of [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid?
[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid has a molecular weight of 323.20 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 137497539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).