1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid

C9H14N5O4P — CID 68824156

IUPAC1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid
SMILESCCC(OCP(=O)(O)O)c1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C9H14N5O4P/c1-2-5(18-4-19(15,16)17)8-13-7(10)6-9(14-8)12-3-11-6/h3,5H,2,4H2,1H3,(H2,15,16,17)(H3,10,11,12,13,14)
InChIKeyYHEZWLVPJYOHOR-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.54
Rot. Bonds5

About 1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid

1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid (PubChem CID 68824156) has the molecular formula C9H14N5O4P and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid.

Molecular Properties

Compound Name1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid
PubChem CID68824156
Molecular FormulaC9H14N5O4P
Molecular Weight287.22 g/mol
Exact Mass287.08
IUPAC Name1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid
SMILESCCC(OCP(=O)(O)O)c1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C9H14N5O4P/c1-2-5(18-4-19(15,16)17)8-13-7(10)6-9(14-8)12-3-11-6/h3,5H,2,4H2,1H3,(H2,15,16,17)(H3,10,11,12,13,14)
InChIKeyYHEZWLVPJYOHOR-UHFFFAOYSA-N
XLogP0.54
TPSA147.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid?
The IUPAC name of 1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid (CID 68824156) is 1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid.
What is the SMILES notation for 1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid?
The canonical SMILES for 1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid is CCC(OCP(=O)(O)O)c1nc(N)c2[nH]cnc2n1.
What is the InChIKey of 1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid?
The InChIKey is YHEZWLVPJYOHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O4P/c1-2-5(18-4-19(15,16)17)8-13-7(10)6-9(14-8)12-3-11-6/h3,5H,2,4H2,1H3,(H2,15,16,17)(H3,10,11,12,13,14).
What are the key properties of 1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid?
1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid has a molecular weight of 287.22 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-7H-purin-2-yl)propoxymethylphosphonic acid is sourced from PubChem (CID 68824156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).