(6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid

C9H14N5O4P — CID 90425555

IUPAC(6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid
SMILESCCCc1nc2nc(OCP(=O)(O)O)nc(N)c2[nH]1
InChIInChI=1S/C9H14N5O4P/c1-2-3-5-11-6-7(10)13-9(14-8(6)12-5)18-4-19(15,16)17/h2-4H2,1H3,(H2,15,16,17)(H3,10,11,12,13,14)
InChIKeySKFFGSTYVJGSCZ-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.40
Rot. Bonds5

About (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid

(6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid (PubChem CID 90425555) has the molecular formula C9H14N5O4P and a molecular weight of 287.22 g/mol. Its IUPAC name is (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid.

Molecular Properties

Compound Name(6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid
PubChem CID90425555
Molecular FormulaC9H14N5O4P
Molecular Weight287.22 g/mol
Exact Mass287.08
IUPAC Name(6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid
SMILESCCCc1nc2nc(OCP(=O)(O)O)nc(N)c2[nH]1
InChIInChI=1S/C9H14N5O4P/c1-2-3-5-11-6-7(10)13-9(14-8(6)12-5)18-4-19(15,16)17/h2-4H2,1H3,(H2,15,16,17)(H3,10,11,12,13,14)
InChIKeySKFFGSTYVJGSCZ-UHFFFAOYSA-N
XLogP0.40
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 ≤ 50.40
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 (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid?
The IUPAC name of (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid (CID 90425555) is (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid.
What is the SMILES notation for (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid?
The canonical SMILES for (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid is CCCc1nc2nc(OCP(=O)(O)O)nc(N)c2[nH]1.
What is the InChIKey of (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid?
The InChIKey is SKFFGSTYVJGSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O4P/c1-2-3-5-11-6-7(10)13-9(14-8(6)12-5)18-4-19(15,16)17/h2-4H2,1H3,(H2,15,16,17)(H3,10,11,12,13,14).
What are the key properties of (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid?
(6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid has a molecular weight of 287.22 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-8-propyl-7H-purin-2-yl)oxymethylphosphonic acid is sourced from PubChem (CID 90425555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).