9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine

C21H20F6N5O4PS-2 — CID 21070076

IUPAC9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OC(CC(F)(F)F)(CC(F)(F)F)P(=O)([O-])[O-])CC2)cc1
InChIInChI=1S/C21H22F6N5O4PS/c1-12-2-4-13(5-3-12)38-16-14-15(30-17(28)31-16)32(11-29-14)10-18(6-7-18)36-19(37(33,34)35,8-20(22,23)24)9-21(25,26)27/h2-5,11H,6-10H2,1H3,(H2,28,30,31)(H2,33,34,35)/p-2
InChIKeyFUBRRRPRJMVMOW-UHFFFAOYSA-L
MW583.45 g/mol
LogP3.93
Rot. Bonds9

About 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine

9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine (PubChem CID 21070076) has the molecular formula C21H20F6N5O4PS-2 and a molecular weight of 583.45 g/mol. Its IUPAC name is 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine.

Molecular Properties

Compound Name9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine
PubChem CID21070076
Molecular FormulaC21H20F6N5O4PS-2
Molecular Weight583.45 g/mol
Exact Mass583.09
IUPAC Name9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OC(CC(F)(F)F)(CC(F)(F)F)P(=O)([O-])[O-])CC2)cc1
InChIInChI=1S/C21H22F6N5O4PS/c1-12-2-4-13(5-3-12)38-16-14-15(30-17(28)31-16)32(11-29-14)10-18(6-7-18)36-19(37(33,34)35,8-20(22,23)24)9-21(25,26)27/h2-5,11H,6-10H2,1H3,(H2,28,30,31)(H2,33,34,35)/p-2
InChIKeyFUBRRRPRJMVMOW-UHFFFAOYSA-L
XLogP3.93
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine?
The IUPAC name of 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine (CID 21070076) is 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine.
What is the SMILES notation for 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine?
The canonical SMILES for 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine is Cc1ccc(Sc2nc(N)nc3c2ncn3CC2(OC(CC(F)(F)F)(CC(F)(F)F)P(=O)([O-])[O-])CC2)cc1.
What is the InChIKey of 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine?
The InChIKey is FUBRRRPRJMVMOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H22F6N5O4PS/c1-12-2-4-13(5-3-12)38-16-14-15(30-17(28)31-16)32(11-29-14)10-18(6-7-18)36-19(37(33,34)35,8-20(22,23)24)9-21(25,26)27/h2-5,11H,6-10H2,1H3,(H2,28,30,31)(H2,33,34,35)/p-2.
What are the key properties of 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine?
9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine has a molecular weight of 583.45 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-(1,1,1,5,5,5-hexafluoro-3-phosphonatopentan-3-yl)oxycyclopropyl]methyl]-6-(4-methylphenyl)sulfanylpurin-2-amine is sourced from PubChem (CID 21070076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).