3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid

C15H17N4O2P — CID 156816873

IUPAC3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid
SMILESNc1ncnc2[nH]cc(-c3cccc(CCCP(O)O)c3)c12
InChIInChI=1S/C15H17N4O2P/c16-14-13-12(8-17-15(13)19-9-18-14)11-5-1-3-10(7-11)4-2-6-22(20)21/h1,3,5,7-9,20-21H,2,4,6H2,(H3,16,17,18,19)
InChIKeyHVCNNUZHBNODIF-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.44
Rot. Bonds5

About 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid

3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid (PubChem CID 156816873) has the molecular formula C15H17N4O2P and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid.

Molecular Properties

Compound Name3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid
PubChem CID156816873
Molecular FormulaC15H17N4O2P
Molecular Weight316.30 g/mol
Exact Mass316.11
IUPAC Name3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid
SMILESNc1ncnc2[nH]cc(-c3cccc(CCCP(O)O)c3)c12
InChIInChI=1S/C15H17N4O2P/c16-14-13-12(8-17-15(13)19-9-18-14)11-5-1-3-10(7-11)4-2-6-22(20)21/h1,3,5,7-9,20-21H,2,4,6H2,(H3,16,17,18,19)
InChIKeyHVCNNUZHBNODIF-UHFFFAOYSA-N
XLogP2.44
TPSA108.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid 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 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid?
The IUPAC name of 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid (CID 156816873) is 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid.
What is the SMILES notation for 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid?
The canonical SMILES for 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid is Nc1ncnc2[nH]cc(-c3cccc(CCCP(O)O)c3)c12.
What is the InChIKey of 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid?
The InChIKey is HVCNNUZHBNODIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N4O2P/c16-14-13-12(8-17-15(13)19-9-18-14)11-5-1-3-10(7-11)4-2-6-22(20)21/h1,3,5,7-9,20-21H,2,4,6H2,(H3,16,17,18,19).
What are the key properties of 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid?
3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid has a molecular weight of 316.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propylphosphonous acid is sourced from PubChem (CID 156816873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).