9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine

C22H26F6N5O2PS — CID 90013425

IUPAC9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine
SMILESCC(C)COc1ccc(Sc2nc(N)nc3c2ncn3CCOC(P)(CC(F)(F)F)CC(F)(F)F)cc1
InChIInChI=1S/C22H26F6N5O2PS/c1-13(2)9-34-14-3-5-15(6-4-14)37-18-16-17(31-19(29)32-18)33(12-30-16)7-8-35-20(36,10-21(23,24)25)11-22(26,27)28/h3-6,12-13H,7-11,36H2,1-2H3,(H2,29,31,32)
InChIKeyXKWVGEZKYHCXKD-UHFFFAOYSA-N
MW569.51 g/mol
LogP6.09
Rot. Bonds11

About 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine

9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine (PubChem CID 90013425) has the molecular formula C22H26F6N5O2PS and a molecular weight of 569.51 g/mol. Its IUPAC name is 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine.

Molecular Properties

Compound Name9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine
PubChem CID90013425
Molecular FormulaC22H26F6N5O2PS
Molecular Weight569.51 g/mol
Exact Mass569.14
IUPAC Name9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine
SMILESCC(C)COc1ccc(Sc2nc(N)nc3c2ncn3CCOC(P)(CC(F)(F)F)CC(F)(F)F)cc1
InChIInChI=1S/C22H26F6N5O2PS/c1-13(2)9-34-14-3-5-15(6-4-14)37-18-16-17(31-19(29)32-18)33(12-30-16)7-8-35-20(36,10-21(23,24)25)11-22(26,27)28/h3-6,12-13H,7-11,36H2,1-2H3,(H2,29,31,32)
InChIKeyXKWVGEZKYHCXKD-UHFFFAOYSA-N
XLogP6.09
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 56.09
H-Bond Donors ≤ 51
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 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine?
The IUPAC name of 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine (CID 90013425) is 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine.
What is the SMILES notation for 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine?
The canonical SMILES for 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine is CC(C)COc1ccc(Sc2nc(N)nc3c2ncn3CCOC(P)(CC(F)(F)F)CC(F)(F)F)cc1.
What is the InChIKey of 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine?
The InChIKey is XKWVGEZKYHCXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N5O2PS/c1-13(2)9-34-14-3-5-15(6-4-14)37-18-16-17(31-19(29)32-18)33(12-30-16)7-8-35-20(36,10-21(23,24)25)11-22(26,27)28/h3-6,12-13H,7-11,36H2,1-2H3,(H2,29,31,32).
What are the key properties of 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine?
9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine has a molecular weight of 569.51 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1,1,1,5,5,5-hexafluoro-3-phosphanylpentan-3-yl)oxyethyl]-6-[4-(2-methylpropoxy)phenyl]sulfanylpurin-2-amine is sourced from PubChem (CID 90013425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).