6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine

C21H22ClN4O4P — CID 42637847

IUPAC6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine
SMILESCCOP(=O)(OCC)c1ccc(-c2nc3c(Cl)ncnc3n2CCc2ccccc2)o1
InChIInChI=1S/C21H22ClN4O4P/c1-3-28-31(27,29-4-2)17-11-10-16(30-17)20-25-18-19(22)23-14-24-21(18)26(20)13-12-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyFKBIGGFRZMWCMS-UHFFFAOYSA-N
MW460.86 g/mol
LogP4.87
Rot. Bonds9

About 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine

6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine (PubChem CID 42637847) has the molecular formula C21H22ClN4O4P and a molecular weight of 460.86 g/mol. Its IUPAC name is 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine.

Molecular Properties

Compound Name6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine
PubChem CID42637847
Molecular FormulaC21H22ClN4O4P
Molecular Weight460.86 g/mol
Exact Mass460.11
IUPAC Name6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine
SMILESCCOP(=O)(OCC)c1ccc(-c2nc3c(Cl)ncnc3n2CCc2ccccc2)o1
InChIInChI=1S/C21H22ClN4O4P/c1-3-28-31(27,29-4-2)17-11-10-16(30-17)20-25-18-19(22)23-14-24-21(18)26(20)13-12-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3
InChIKeyFKBIGGFRZMWCMS-UHFFFAOYSA-N
XLogP4.87
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 54.87
H-Bond Donors ≤ 50
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 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine?
The IUPAC name of 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine (CID 42637847) is 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine.
What is the SMILES notation for 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine?
The canonical SMILES for 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine is CCOP(=O)(OCC)c1ccc(-c2nc3c(Cl)ncnc3n2CCc2ccccc2)o1.
What is the InChIKey of 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine?
The InChIKey is FKBIGGFRZMWCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN4O4P/c1-3-28-31(27,29-4-2)17-11-10-16(30-17)20-25-18-19(22)23-14-24-21(18)26(20)13-12-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3.
What are the key properties of 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine?
6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine has a molecular weight of 460.86 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(5-diethoxyphosphorylfuran-2-yl)-9-(2-phenylethyl)purine is sourced from PubChem (CID 42637847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).