[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid

C21H22F6N5O4PS — CID 91587061

IUPAC[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OOP(=O)(O)C(CC(F)(F)F)CC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H22F6N5O4PS/c1-12-2-4-14(5-3-12)38-17-15-16(30-18(28)31-17)32(11-29-15)10-19(6-7-19)35-36-37(33,34)13(8-20(22,23)24)9-21(25,26)27/h2-5,11,13H,6-10H2,1H3,(H,33,34)(H2,28,30,31)
InChIKeyJGFWXDRJIUCNJX-UHFFFAOYSA-N
MW585.47 g/mol
LogP5.81
Rot. Bonds10

About [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid

[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid (PubChem CID 91587061) has the molecular formula C21H22F6N5O4PS and a molecular weight of 585.47 g/mol. Its IUPAC name is [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid
PubChem CID91587061
Molecular FormulaC21H22F6N5O4PS
Molecular Weight585.47 g/mol
Exact Mass585.10
IUPAC Name[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OOP(=O)(O)C(CC(F)(F)F)CC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H22F6N5O4PS/c1-12-2-4-14(5-3-12)38-17-15-16(30-18(28)31-17)32(11-29-15)10-19(6-7-19)35-36-37(33,34)13(8-20(22,23)24)9-21(25,26)27/h2-5,11,13H,6-10H2,1H3,(H,33,34)(H2,28,30,31)
InChIKeyJGFWXDRJIUCNJX-UHFFFAOYSA-N
XLogP5.81
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 55.81
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'}

Analyze [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid 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 [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid?
The IUPAC name of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid (CID 91587061) is [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-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-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid?
The canonical SMILES for [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid is Cc1ccc(Sc2nc(N)nc3c2ncn3CC2(OOP(=O)(O)C(CC(F)(F)F)CC(F)(F)F)CC2)cc1.
What is the InChIKey of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid?
The InChIKey is JGFWXDRJIUCNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N5O4PS/c1-12-2-4-14(5-3-12)38-17-15-16(30-18(28)31-17)32(11-29-15)10-19(6-7-19)35-36-37(33,34)13(8-20(22,23)24)9-21(25,26)27/h2-5,11,13H,6-10H2,1H3,(H,33,34)(H2,28,30,31).
What are the key properties of [1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid?
[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid has a molecular weight of 585.47 g/mol, XLogP of 5.81, 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-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-(1,1,1,5,5,5-hexafluoropentan-3-yl)phosphinic acid is sourced from PubChem (CID 91587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).