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

C20H20F6N5O4PS — CID 91466448

IUPAC[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid
SMILESNc1nc(Sc2ccccc2)c2ncn(CC3(OOP(=O)(O)C(CC(F)(F)F)CC(F)(F)F)CC3)c2n1
InChIInChI=1S/C20H20F6N5O4PS/c21-19(22,23)8-12(9-20(24,25)26)36(32,33)35-34-18(6-7-18)10-31-11-28-14-15(31)29-17(27)30-16(14)37-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,32,33)(H2,27,29,30)
InChIKeyPHQJMGCHSGQUPY-UHFFFAOYSA-N
MW571.44 g/mol
LogP5.50
Rot. Bonds10

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

[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid (PubChem CID 91466448) has the molecular formula C20H20F6N5O4PS and a molecular weight of 571.44 g/mol. Its IUPAC name is [1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid
PubChem CID91466448
Molecular FormulaC20H20F6N5O4PS
Molecular Weight571.44 g/mol
Exact Mass571.09
IUPAC Name[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid
SMILESNc1nc(Sc2ccccc2)c2ncn(CC3(OOP(=O)(O)C(CC(F)(F)F)CC(F)(F)F)CC3)c2n1
InChIInChI=1S/C20H20F6N5O4PS/c21-19(22,23)8-12(9-20(24,25)26)36(32,33)35-34-18(6-7-18)10-31-11-28-14-15(31)29-17(27)30-16(14)37-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,32,33)(H2,27,29,30)
InChIKeyPHQJMGCHSGQUPY-UHFFFAOYSA-N
XLogP5.50
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.44
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid?
The IUPAC name of [1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid (CID 91466448) is [1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid.
What is the SMILES notation for [1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid?
The canonical SMILES for [1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid is Nc1nc(Sc2ccccc2)c2ncn(CC3(OOP(=O)(O)C(CC(F)(F)F)CC(F)(F)F)CC3)c2n1.
What is the InChIKey of [1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid?
The InChIKey is PHQJMGCHSGQUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N5O4PS/c21-19(22,23)8-12(9-20(24,25)26)36(32,33)35-34-18(6-7-18)10-31-11-28-14-15(31)29-17(27)30-16(14)37-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,32,33)(H2,27,29,30).
What are the key properties of [1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid?
[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid has a molecular weight of 571.44 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid is sourced from PubChem (CID 91466448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).