1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid

C14H23N6O4P — CID 18765120

IUPAC1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
SMILESCC(Cn1cnc2c(N3CCCCC3)nc(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C14H23N6O4P/c1-10(24-9-25(21,22)23)7-20-8-16-11-12(17-14(15)18-13(11)20)19-5-3-2-4-6-19/h8,10H,2-7,9H2,1H3,(H2,15,17,18)(H2,21,22,23)
InChIKeyALZDETOILUVBDR-UHFFFAOYSA-N
MW370.35 g/mol
LogP0.94
Rot. Bonds6

About 1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid

1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid (PubChem CID 18765120) has the molecular formula C14H23N6O4P and a molecular weight of 370.35 g/mol. Its IUPAC name is 1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
PubChem CID18765120
Molecular FormulaC14H23N6O4P
Molecular Weight370.35 g/mol
Exact Mass370.15
IUPAC Name1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
SMILESCC(Cn1cnc2c(N3CCCCC3)nc(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C14H23N6O4P/c1-10(24-9-25(21,22)23)7-20-8-16-11-12(17-14(15)18-13(11)20)19-5-3-2-4-6-19/h8,10H,2-7,9H2,1H3,(H2,15,17,18)(H2,21,22,23)
InChIKeyALZDETOILUVBDR-UHFFFAOYSA-N
XLogP0.94
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid?
The IUPAC name of 1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid (CID 18765120) is 1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid.
What is the SMILES notation for 1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid?
The canonical SMILES for 1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid is CC(Cn1cnc2c(N3CCCCC3)nc(N)nc21)OCP(=O)(O)O.
What is the InChIKey of 1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid?
The InChIKey is ALZDETOILUVBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N6O4P/c1-10(24-9-25(21,22)23)7-20-8-16-11-12(17-14(15)18-13(11)20)19-5-3-2-4-6-19/h8,10H,2-7,9H2,1H3,(H2,15,17,18)(H2,21,22,23).
What are the key properties of 1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid?
1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid has a molecular weight of 370.35 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid is sourced from PubChem (CID 18765120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).