9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine

C13H21N6O5P — CID 57050115

IUPAC9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine
SMILESCCOC(OCC)(OCCCOn1cnc2c(N)nc(N)nc21)P=O
InChIInChI=1S/C13H21N6O5P/c1-3-21-13(25-20,22-4-2)23-6-5-7-24-19-8-16-9-10(14)17-12(15)18-11(9)19/h8H,3-7H2,1-2H3,(H4,14,15,17,18)
InChIKeyLBKDHMBONBIEKX-UHFFFAOYSA-N
MW372.32 g/mol
LogP0.80
Rot. Bonds11

About 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine

9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine (PubChem CID 57050115) has the molecular formula C13H21N6O5P and a molecular weight of 372.32 g/mol. Its IUPAC name is 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine.

Molecular Properties

Compound Name9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine
PubChem CID57050115
Molecular FormulaC13H21N6O5P
Molecular Weight372.32 g/mol
Exact Mass372.13
IUPAC Name9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine
SMILESCCOC(OCC)(OCCCOn1cnc2c(N)nc(N)nc21)P=O
InChIInChI=1S/C13H21N6O5P/c1-3-21-13(25-20,22-4-2)23-6-5-7-24-19-8-16-9-10(14)17-12(15)18-11(9)19/h8H,3-7H2,1-2H3,(H4,14,15,17,18)
InChIKeyLBKDHMBONBIEKX-UHFFFAOYSA-N
XLogP0.80
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine 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 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine?
The IUPAC name of 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine (CID 57050115) is 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine.
What is the SMILES notation for 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine?
The canonical SMILES for 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine is CCOC(OCC)(OCCCOn1cnc2c(N)nc(N)nc21)P=O.
What is the InChIKey of 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine?
The InChIKey is LBKDHMBONBIEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N6O5P/c1-3-21-13(25-20,22-4-2)23-6-5-7-24-19-8-16-9-10(14)17-12(15)18-11(9)19/h8H,3-7H2,1-2H3,(H4,14,15,17,18).
What are the key properties of 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine?
9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine has a molecular weight of 372.32 g/mol, XLogP of 0.80, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[diethoxy(phosphoroso)methoxy]propoxy]purine-2,6-diamine is sourced from PubChem (CID 57050115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).