5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid

C11H19N6O4P — CID 135528661

IUPAC5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CCCCCn1nnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H19N6O4P/c1-2-21-22(19,20)7-5-3-4-6-17-9-8(15-16-17)10(18)14-11(12)13-9/h2-7H2,1H3,(H,19,20)(H3,12,13,14,18)
InChIKeyVSEMFCKWHIEDMI-UHFFFAOYSA-N
MW330.29 g/mol
LogP0.49
Rot. Bonds8

About 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid

5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid (PubChem CID 135528661) has the molecular formula C11H19N6O4P and a molecular weight of 330.29 g/mol. Its IUPAC name is 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid
PubChem CID135528661
Molecular FormulaC11H19N6O4P
Molecular Weight330.29 g/mol
Exact Mass330.12
IUPAC Name5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CCCCCn1nnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H19N6O4P/c1-2-21-22(19,20)7-5-3-4-6-17-9-8(15-16-17)10(18)14-11(12)13-9/h2-7H2,1H3,(H,19,20)(H3,12,13,14,18)
InChIKeyVSEMFCKWHIEDMI-UHFFFAOYSA-N
XLogP0.49
TPSA149.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid
CID 135435074
[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135421946
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
sodium [[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135422045
5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135456716
5-amino-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135845096
2-amino-9-hexyl-8-methyl-1H-purin-6-one
CID 135415609
ethyl 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]acetate
CID 136623210
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid
CID 10319257
2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
CID 135503868
2-amino-9-octyl-1H-purin-6-one
CID 135415590

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid?
The IUPAC name of 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid (CID 135528661) is 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid.
What is the SMILES notation for 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid?
The canonical SMILES for 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid is CCOP(=O)(O)CCCCCn1nnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid?
The InChIKey is VSEMFCKWHIEDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N6O4P/c1-2-21-22(19,20)7-5-3-4-6-17-9-8(15-16-17)10(18)14-11(12)13-9/h2-7H2,1H3,(H,19,20)(H3,12,13,14,18).
What are the key properties of 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid?
5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid has a molecular weight of 330.29 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid is sourced from PubChem (CID 135528661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).