1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid

C15H26N5O4P — CID 70041127

IUPAC1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid
SMILESCCCc1nc(N)c2nc(CCC)n(CC(C)OCP(=O)(O)O)c2n1
InChIInChI=1S/C15H26N5O4P/c1-4-6-11-17-14(16)13-15(18-11)20(12(19-13)7-5-2)8-10(3)24-9-25(21,22)23/h10H,4-9H2,1-3H3,(H2,16,17,18)(H2,21,22,23)
InChIKeyUATYEOYZRYBYQA-UHFFFAOYSA-N
MW371.38 g/mol
LogP1.85
Rot. Bonds9

About 1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid

1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid (PubChem CID 70041127) has the molecular formula C15H26N5O4P and a molecular weight of 371.38 g/mol. Its IUPAC name is 1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid
PubChem CID70041127
Molecular FormulaC15H26N5O4P
Molecular Weight371.38 g/mol
Exact Mass371.17
IUPAC Name1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid
SMILESCCCc1nc(N)c2nc(CCC)n(CC(C)OCP(=O)(O)O)c2n1
InChIInChI=1S/C15H26N5O4P/c1-4-6-11-17-14(16)13-15(18-11)20(12(19-13)7-5-2)8-10(3)24-9-25(21,22)23/h10H,4-9H2,1-3H3,(H2,16,17,18)(H2,21,22,23)
InChIKeyUATYEOYZRYBYQA-UHFFFAOYSA-N
XLogP1.85
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid?
The IUPAC name of 1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid (CID 70041127) is 1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid.
What is the SMILES notation for 1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid?
The canonical SMILES for 1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid is CCCc1nc(N)c2nc(CCC)n(CC(C)OCP(=O)(O)O)c2n1.
What is the InChIKey of 1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid?
The InChIKey is UATYEOYZRYBYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N5O4P/c1-4-6-11-17-14(16)13-15(18-11)20(12(19-13)7-5-2)8-10(3)24-9-25(21,22)23/h10H,4-9H2,1-3H3,(H2,16,17,18)(H2,21,22,23).
What are the key properties of 1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid?
1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid has a molecular weight of 371.38 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,8-dipropylpurin-9-yl)propan-2-yloxymethylphosphonic acid is sourced from PubChem (CID 70041127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).