[3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

C20H20F6N5O4PS — CID 21070093

IUPAC[3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESNc1nc(Sc2ccccc2)c2ncn(CC3(OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)CC3)c2n1
InChIInChI=1S/C20H20F6N5O4PS/c21-19(22,23)8-18(36(32,33)34,9-20(24,25)26)35-17(6-7-17)10-31-11-28-13-14(31)29-16(27)30-15(13)37-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,27,29,30)(H2,32,33,34)
InChIKeyAOCKOHMLVATIKL-UHFFFAOYSA-N
MW571.44 g/mol
LogP4.89
Rot. Bonds9

About [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

[3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (PubChem CID 21070093) has the molecular formula C20H20F6N5O4PS and a molecular weight of 571.44 g/mol. Its IUPAC name is [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
PubChem CID21070093
Molecular FormulaC20H20F6N5O4PS
Molecular Weight571.44 g/mol
Exact Mass571.09
IUPAC Name[3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESNc1nc(Sc2ccccc2)c2ncn(CC3(OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)CC3)c2n1
InChIInChI=1S/C20H20F6N5O4PS/c21-19(22,23)8-18(36(32,33)34,9-20(24,25)26)35-17(6-7-17)10-31-11-28-13-14(31)29-16(27)30-15(13)37-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,27,29,30)(H2,32,33,34)
InChIKeyAOCKOHMLVATIKL-UHFFFAOYSA-N
XLogP4.89
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.44
LogP ≤ 54.89
H-Bond Donors ≤ 53
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 [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The IUPAC name of [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (CID 21070093) is [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The canonical SMILES for [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is Nc1nc(Sc2ccccc2)c2ncn(CC3(OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)CC3)c2n1.
What is the InChIKey of [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The InChIKey is AOCKOHMLVATIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N5O4PS/c21-19(22,23)8-18(36(32,33)34,9-20(24,25)26)35-17(6-7-17)10-31-11-28-13-14(31)29-16(27)30-15(13)37-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,27,29,30)(H2,32,33,34).
What are the key properties of [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
[3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid has a molecular weight of 571.44 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is sourced from PubChem (CID 21070093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).