2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid

C7H9N4O5PS — CID 136620644

IUPAC2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid
SMILESNc1nc2c(sc(=O)n2CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C7H9N4O5PS/c8-6-9-4-3(5(12)10-6)18-7(13)11(4)1-2-17(14,15)16/h1-2H2,(H2,14,15,16)(H3,8,9,10,12)
InChIKeyBHAXVWBYWXGHBD-UHFFFAOYSA-N
MW292.21 g/mol
LogP-1.09
Rot. Bonds3

About 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid

2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid (PubChem CID 136620644) has the molecular formula C7H9N4O5PS and a molecular weight of 292.21 g/mol. Its IUPAC name is 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid.

Molecular Properties

Compound Name2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid
PubChem CID136620644
Molecular FormulaC7H9N4O5PS
Molecular Weight292.21 g/mol
Exact Mass292.00
IUPAC Name2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid
SMILESNc1nc2c(sc(=O)n2CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C7H9N4O5PS/c8-6-9-4-3(5(12)10-6)18-7(13)11(4)1-2-17(14,15)16/h1-2H2,(H2,14,15,16)(H3,8,9,10,12)
InChIKeyBHAXVWBYWXGHBD-UHFFFAOYSA-N
XLogP-1.09
TPSA151.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)pentanamide
CID 135518136
5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135532300
[(2S,3R)-3-[(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)methoxy]-4-hydroxybutan-2-yl] acetate
CID 136633114
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
5-amino-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 171395660
5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135850829
5-amino-3-[(2R,3R,4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 135438497
5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137176980
5-amino-3-[5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 145414487
5-amino-3-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 147154349
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(1-hydroxypropyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137108721
5-amino-3-[(2R,5R)-5-(2-hydroxyethyl)-3-oxooxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 143247513

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid?
The IUPAC name of 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid (CID 136620644) is 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid.
What is the SMILES notation for 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid?
The canonical SMILES for 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid is Nc1nc2c(sc(=O)n2CCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid?
The InChIKey is BHAXVWBYWXGHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N4O5PS/c8-6-9-4-3(5(12)10-6)18-7(13)11(4)1-2-17(14,15)16/h1-2H2,(H2,14,15,16)(H3,8,9,10,12).
What are the key properties of 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid?
2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid has a molecular weight of 292.21 g/mol, XLogP of -1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)ethylphosphonic acid is sourced from PubChem (CID 136620644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).