[1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid

C9H14N5O7P — CID 75041852

IUPAC[1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNC1=NC(=O)C2N=CN(OCC(CO)OCP(=O)(O)O)C2=N1
InChIInChI=1S/C9H14N5O7P/c10-9-12-7-6(8(16)13-9)11-3-14(7)21-2-5(1-15)20-4-22(17,18)19/h3,5-6,15H,1-2,4H2,(H2,10,13,16)(H2,17,18,19)
InChIKeyJYHSICSWAASSMR-UHFFFAOYSA-N
MW335.21 g/mol
LogP-2.60
Rot. Bonds7

About [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid

[1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid (PubChem CID 75041852) has the molecular formula C9H14N5O7P and a molecular weight of 335.21 g/mol. Its IUPAC name is [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid
PubChem CID75041852
Molecular FormulaC9H14N5O7P
Molecular Weight335.21 g/mol
Exact Mass335.06
IUPAC Name[1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNC1=NC(=O)C2N=CN(OCC(CO)OCP(=O)(O)O)C2=N1
InChIInChI=1S/C9H14N5O7P/c10-9-12-7-6(8(16)13-9)11-3-14(7)21-2-5(1-15)20-4-22(17,18)19/h3,5-6,15H,1-2,4H2,(H2,10,13,16)(H2,17,18,19)
InChIKeyJYHSICSWAASSMR-UHFFFAOYSA-N
XLogP-2.60
TPSA179.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 5-2.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid (CID 75041852) is [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid is NC1=NC(=O)C2N=CN(OCC(CO)OCP(=O)(O)O)C2=N1.
What is the InChIKey of [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The InChIKey is JYHSICSWAASSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O7P/c10-9-12-7-6(8(16)13-9)11-3-14(7)21-2-5(1-15)20-4-22(17,18)19/h3,5-6,15H,1-2,4H2,(H2,10,13,16)(H2,17,18,19).
What are the key properties of [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
[1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid has a molecular weight of 335.21 g/mol, XLogP of -2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 75041852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).