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

C9H16N5O10P3 — CID 130427620

IUPAC[(2R)-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-/m1/s1
InChIKeyATGABHVOYQZDCR-ZCFIWIBFSA-N
MW447.17 g/mol
LogP0.02
Rot. Bonds9

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

[(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (PubChem CID 130427620) has the molecular formula C9H16N5O10P3 and a molecular weight of 447.17 g/mol. Its IUPAC name is [(2R)-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[(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
PubChem CID130427620
Molecular FormulaC9H16N5O10P3
Molecular Weight447.17 g/mol
Exact Mass447.01
IUPAC Name[(2R)-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-/m1/s1
InChIKeyATGABHVOYQZDCR-ZCFIWIBFSA-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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Related Compounds

CID 130427388
CID 130427388
CID 130427389
CID 130427389
CID 130427391
CID 130427391
CID 130427490
CID 130427490
CID 130427386
CID 130427386
CID 137497539
CID 137497539
CID 137510671
CID 137510671
CID 137510923
CID 137510923
CID 130427364
CID 130427364
CID 130427390
CID 130427390
CID 130427392
CID 130427392
CID 130427366
CID 130427366

Frequently Asked Questions

What is the IUPAC name of [(2R)-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 [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (CID 130427620) is [(2R)-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 [(2R)-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 [(2R)-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 [(2R)-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-ZCFIWIBFSA-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-/m1/s1.
What are the key properties of [(2R)-1-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid?
[(2R)-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 [(2R)-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 130427620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).