1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid

C10H14N5O5P — CID 67726146

IUPAC1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid
SMILESC=CC(Cn1c(N)nc2nc[nH]c2c1=O)OCP(=O)(O)O
InChIInChI=1S/C10H14N5O5P/c1-2-6(20-5-21(17,18)19)3-15-9(16)7-8(13-4-12-7)14-10(15)11/h2,4,6H,1,3,5H2,(H2,11,14)(H,12,13)(H2,17,18,19)
InChIKeyVXHKXNJJEHIGKD-UHFFFAOYSA-N
MW315.23 g/mol
LogP-0.59
Rot. Bonds6

About 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid

1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid (PubChem CID 67726146) has the molecular formula C10H14N5O5P and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid
PubChem CID67726146
Molecular FormulaC10H14N5O5P
Molecular Weight315.23 g/mol
Exact Mass315.07
IUPAC Name1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid
SMILESC=CC(Cn1c(N)nc2nc[nH]c2c1=O)OCP(=O)(O)O
InChIInChI=1S/C10H14N5O5P/c1-2-6(20-5-21(17,18)19)3-15-9(16)7-8(13-4-12-7)14-10(15)11/h2,4,6H,1,3,5H2,(H2,11,14)(H,12,13)(H2,17,18,19)
InChIKeyVXHKXNJJEHIGKD-UHFFFAOYSA-N
XLogP-0.59
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid?
The IUPAC name of 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid (CID 67726146) is 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid.
What is the SMILES notation for 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid?
The canonical SMILES for 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid is C=CC(Cn1c(N)nc2nc[nH]c2c1=O)OCP(=O)(O)O.
What is the InChIKey of 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid?
The InChIKey is VXHKXNJJEHIGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O5P/c1-2-6(20-5-21(17,18)19)3-15-9(16)7-8(13-4-12-7)14-10(15)11/h2,4,6H,1,3,5H2,(H2,11,14)(H,12,13)(H2,17,18,19).
What are the key properties of 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid?
1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid has a molecular weight of 315.23 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-oxo-7H-purin-1-yl)but-3-en-2-yloxymethylphosphonic acid is sourced from PubChem (CID 67726146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).