2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine

C14H16Cl2N4O2 — CID 86615924

IUPAC2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine
SMILESC=C(OCC)c1nc2c(Cl)nc(Cl)nc2n1C1CCCCO1
InChIInChI=1S/C14H16Cl2N4O2/c1-3-21-8(2)12-17-10-11(15)18-14(16)19-13(10)20(12)9-6-4-5-7-22-9/h9H,2-7H2,1H3
InChIKeyGAINTXHZRQOKGN-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.84
Rot. Bonds4

About 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine

2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine (PubChem CID 86615924) has the molecular formula C14H16Cl2N4O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine.

Molecular Properties

Compound Name2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine
PubChem CID86615924
Molecular FormulaC14H16Cl2N4O2
Molecular Weight343.21 g/mol
Exact Mass342.07
IUPAC Name2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine
SMILESC=C(OCC)c1nc2c(Cl)nc(Cl)nc2n1C1CCCCO1
InChIInChI=1S/C14H16Cl2N4O2/c1-3-21-8(2)12-17-10-11(15)18-14(16)19-13(10)20(12)9-6-4-5-7-22-9/h9H,2-7H2,1H3
InChIKeyGAINTXHZRQOKGN-UHFFFAOYSA-N
XLogP3.84
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine 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 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine?
The IUPAC name of 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine (CID 86615924) is 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine.
What is the SMILES notation for 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine?
The canonical SMILES for 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine is C=C(OCC)c1nc2c(Cl)nc(Cl)nc2n1C1CCCCO1.
What is the InChIKey of 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine?
The InChIKey is GAINTXHZRQOKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2/c1-3-21-8(2)12-17-10-11(15)18-14(16)19-13(10)20(12)9-6-4-5-7-22-9/h9H,2-7H2,1H3.
What are the key properties of 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine?
2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine has a molecular weight of 343.21 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine is sourced from PubChem (CID 86615924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).