6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one

C13H14ClN6O2P — CID 170722671

IUPAC6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one
SMILESCP(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)nc3)c2n1
InChIInChI=1S/C13H14ClN6O2P/c1-23(2,22)12-18-10(15)9-11(19-12)20(13(21)17-9)6-7-3-4-8(14)16-5-7/h3-5H,6H2,1-2H3,(H,17,21)(H2,15,18,19)
InChIKeyXGUQFGKIMVTXHB-UHFFFAOYSA-N
MW352.72 g/mol
LogP1.05
Rot. Bonds3

About 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one

6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one (PubChem CID 170722671) has the molecular formula C13H14ClN6O2P and a molecular weight of 352.72 g/mol. Its IUPAC name is 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one
PubChem CID170722671
Molecular FormulaC13H14ClN6O2P
Molecular Weight352.72 g/mol
Exact Mass352.06
IUPAC Name6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one
SMILESCP(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)nc3)c2n1
InChIInChI=1S/C13H14ClN6O2P/c1-23(2,22)12-18-10(15)9-11(19-12)20(13(21)17-9)6-7-3-4-8(14)16-5-7/h3-5H,6H2,1-2H3,(H,17,21)(H2,15,18,19)
InChIKeyXGUQFGKIMVTXHB-UHFFFAOYSA-N
XLogP1.05
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one (CID 170722671) is 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one is CP(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)nc3)c2n1.
What is the InChIKey of 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one?
The InChIKey is XGUQFGKIMVTXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN6O2P/c1-23(2,22)12-18-10(15)9-11(19-12)20(13(21)17-9)6-7-3-4-8(14)16-5-7/h3-5H,6H2,1-2H3,(H,17,21)(H2,15,18,19).
What are the key properties of 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one?
6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one has a molecular weight of 352.72 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one is sourced from PubChem (CID 170722671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).