[(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

C10H16FN4O10P3 — CID 161187513

IUPAC[(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ccnc2c(C[C@@H](CF)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)cnn12
InChIInChI=1S/C10H16FN4O10P3/c11-4-8(3-7-5-14-15-9(12)1-2-13-10(7)15)23-6-26(16,17)24-28(21,22)25-27(18,19)20/h1-2,5,8H,3-4,6,12H2,(H,16,17)(H,21,22)(H2,18,19,20)/t8-/m0/s1
InChIKeyKDLRGXQWNSAVDH-QMMMGPOBSA-N
MW464.18 g/mol
LogP0.58
Rot. Bonds10

About [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

[(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 161187513) has the molecular formula C10H16FN4O10P3 and a molecular weight of 464.18 g/mol. Its IUPAC name is [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID161187513
Molecular FormulaC10H16FN4O10P3
Molecular Weight464.18 g/mol
Exact Mass464.01
IUPAC Name[(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESNc1ccnc2c(C[C@@H](CF)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)cnn12
InChIInChI=1S/C10H16FN4O10P3/c11-4-8(3-7-5-14-15-9(12)1-2-13-10(7)15)23-6-26(16,17)24-28(21,22)25-27(18,19)20/h1-2,5,8H,3-4,6,12H2,(H,16,17)(H,21,22)(H2,18,19,20)/t8-/m0/s1
InChIKeyKDLRGXQWNSAVDH-QMMMGPOBSA-N
XLogP0.58
TPSA216.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.18
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]-2,2-difluoro-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427388
[(1R)-1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]-2-fluoro-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427389
[(1S)-1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]-2-fluoro-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427391
(((1-(2-amino-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yl)oxy)methyl)phosphonic Acid
CID 130427490
[(1S)-1-[(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]-2,2-difluoro-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427386
[(2R)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid
CID 137497539
[(2S)-3-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,1-difluoropropan-2-yl]oxymethylphosphonic acid
CID 137510671
(1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-fluoropropan-2-yloxy)methylphosphonic Acid
CID 137510923
[[(1S)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate
CID 130427364
[1-[(4-Aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)methyl]cyclopropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427390
[(1S)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1-methyl-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427392
[(1R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1-methyl-ethoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid
CID 130427620

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 161187513) is [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is Nc1ccnc2c(C[C@@H](CF)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)cnn12.
What is the InChIKey of [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is KDLRGXQWNSAVDH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16FN4O10P3/c11-4-8(3-7-5-14-15-9(12)1-2-13-10(7)15)23-6-26(16,17)24-28(21,22)25-27(18,19)20/h1-2,5,8H,3-4,6,12H2,(H,16,17)(H,21,22)(H2,18,19,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 464.18 g/mol, XLogP of 0.58, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 161187513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).