[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C9H14F2N5O10P3 — CID 130427388

IUPAC[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnc2c(C[C@@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(F)F)cnn12
InChIInChI=1S/C9H14F2N5O10P3/c10-7(11)6(1-5-2-15-16-8(5)13-3-14-9(16)12)24-4-27(17,18)25-29(22,23)26-28(19,20)21/h2-3,6-7H,1,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-/m1/s1
InChIKeyTXXQWQCPGWGWHO-ZCFIWIBFSA-N
MW483.15 g/mol
LogP0.27
Rot. Bonds10

About [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427388) has the molecular formula C9H14F2N5O10P3 and a molecular weight of 483.15 g/mol. Its IUPAC name is [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID130427388
Molecular FormulaC9H14F2N5O10P3
Molecular Weight483.15 g/mol
Exact Mass482.99
IUPAC Name[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ncnc2c(C[C@@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(F)F)cnn12
InChIInChI=1S/C9H14F2N5O10P3/c10-7(11)6(1-5-2-15-16-8(5)13-3-14-9(16)12)24-4-27(17,18)25-29(22,23)26-28(19,20)21/h2-3,6-7H,1,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-/m1/s1
InChIKeyTXXQWQCPGWGWHO-ZCFIWIBFSA-N
XLogP0.27
TPSA228.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.15
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 130427388) is [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic 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]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1ncnc2c(C[C@@H](OCP(=O)(O)OP(=O)(O)OP(=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]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is TXXQWQCPGWGWHO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14F2N5O10P3/c10-7(11)6(1-5-2-15-16-8(5)13-3-14-9(16)12)24-4-27(17,18)25-29(22,23)26-28(19,20)21/h2-3,6-7H,1,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/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]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 483.15 g/mol, XLogP of 0.27, 10 rotatable bonds, 5 hydrogen bond donors, and 11 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]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 130427388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).