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

C9H16N5O10P3 — CID 130427392

IUPAC[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESC[C@@H](Cc1cnn2c(N)ncnc12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H16N5O10P3/c1-6(2-7-3-13-14-8(7)11-4-12-9(14)10)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m0/s1
InChIKeyATGABHVOYQZDCR-LURJTMIESA-N
MW447.17 g/mol
LogP0.02
Rot. Bonds9

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

[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427392) has the molecular formula C9H16N5O10P3 and a molecular weight of 447.17 g/mol. Its IUPAC name is [(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID130427392
Molecular FormulaC9H16N5O10P3
Molecular Weight447.17 g/mol
Exact Mass447.01
IUPAC Name[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
SMILESC[C@@H](Cc1cnn2c(N)ncnc12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H16N5O10P3/c1-6(2-7-3-13-14-8(7)11-4-12-9(14)10)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m0/s1
InChIKeyATGABHVOYQZDCR-LURJTMIESA-N
XLogP0.02
TPSA228.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.17
LogP ≤ 50.02
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 [(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 130427392) is [(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is C[C@@H](Cc1cnn2c(N)ncnc12)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
The InChIKey is ATGABHVOYQZDCR-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N5O10P3/c1-6(2-7-3-13-14-8(7)11-4-12-9(14)10)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m0/s1.
What are the key properties of [(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid has a molecular weight of 447.17 g/mol, XLogP of 0.02, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 130427392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).