[(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid

C9H14N5O5P — CID 67334151

IUPAC[(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid
SMILESCCCOC(n1c(N)nc2nc[nH]c2c1=O)P(=O)(O)O
InChIInChI=1S/C9H14N5O5P/c1-2-3-19-9(20(16,17)18)14-7(15)5-6(12-4-11-5)13-8(14)10/h4,9H,2-3H2,1H3,(H2,10,13)(H,11,12)(H2,16,17,18)
InChIKeyVSYQSXUBZGASHT-UHFFFAOYSA-N
MW303.22 g/mol
LogP-0.24
Rot. Bonds5

About [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid

[(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid (PubChem CID 67334151) has the molecular formula C9H14N5O5P and a molecular weight of 303.22 g/mol. Its IUPAC name is [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid.

Molecular Properties

Compound Name[(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid
PubChem CID67334151
Molecular FormulaC9H14N5O5P
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name[(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid
SMILESCCCOC(n1c(N)nc2nc[nH]c2c1=O)P(=O)(O)O
InChIInChI=1S/C9H14N5O5P/c1-2-3-19-9(20(16,17)18)14-7(15)5-6(12-4-11-5)13-8(14)10/h4,9H,2-3H2,1H3,(H2,10,13)(H,11,12)(H2,16,17,18)
InChIKeyVSYQSXUBZGASHT-UHFFFAOYSA-N
XLogP-0.24
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 5-0.24
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

1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid
CID 18406123
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid
CID 67726146
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702
2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one
CID 69471495
1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid
CID 68824156
2-amino-1-chloro-7H-purin-6-one;ethyl acetate
CID 87238739
1,2-diamino-7H-purin-6-one
CID 15628862
2-amino-1-[fluoro(phenyl)methyl]-7H-purin-6-one
CID 67067452
2-amino-1-[4-hydroxy-2-(hydroxymethyl)butyl]-7H-purin-6-one
CID 66740137
1-(2-amino-6-oxo-7H-purin-3-yl)propan-2-yloxymethylphosphonic acid
CID 140652919

Frequently Asked Questions

What is the IUPAC name of [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid?
The IUPAC name of [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid (CID 67334151) is [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid.
What is the SMILES notation for [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid?
The canonical SMILES for [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid is CCCOC(n1c(N)nc2nc[nH]c2c1=O)P(=O)(O)O.
What is the InChIKey of [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid?
The InChIKey is VSYQSXUBZGASHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O5P/c1-2-3-19-9(20(16,17)18)14-7(15)5-6(12-4-11-5)13-8(14)10/h4,9H,2-3H2,1H3,(H2,10,13)(H,11,12)(H2,16,17,18).
What are the key properties of [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid?
[(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid has a molecular weight of 303.22 g/mol, XLogP of -0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-6-oxo-7H-purin-1-yl)-propoxymethyl]phosphonic acid is sourced from PubChem (CID 67334151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).