8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione

C25H34ClFN4O2S — CID 3699835

IUPAC8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H34ClFN4O2S/c1-3-4-5-6-7-8-9-10-11-12-16-31-21-22(30(2)24(33)29-23(21)32)28-25(31)34-17-18-19(26)14-13-15-20(18)27/h13-15H,3-12,16-17H2,1-2H3,(H,29,32,33)
InChIKeyPVVXFRPBVLCDDH-UHFFFAOYSA-N
MW509.09 g/mol
LogP6.43
Rot. Bonds14

About 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione

8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione (PubChem CID 3699835) has the molecular formula C25H34ClFN4O2S and a molecular weight of 509.09 g/mol. Its IUPAC name is 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione
PubChem CID3699835
Molecular FormulaC25H34ClFN4O2S
Molecular Weight509.09 g/mol
Exact Mass508.21
IUPAC Name8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H34ClFN4O2S/c1-3-4-5-6-7-8-9-10-11-12-16-31-21-22(30(2)24(33)29-23(21)32)28-25(31)34-17-18-19(26)14-13-15-20(18)27/h13-15H,3-12,16-17H2,1-2H3,(H,29,32,33)
InChIKeyPVVXFRPBVLCDDH-UHFFFAOYSA-N
XLogP6.43
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione
CID 16626950
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3113204
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
8-[(4-fluorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3807129
7-[(2-chloro-6-fluorophenyl)methyl]-8-[(dipropylamino)methyl]-3-methylpurine-2,6-dione
CID 7137168
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione (CID 3699835) is 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione is CCCCCCCCCCCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione?
The InChIKey is PVVXFRPBVLCDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClFN4O2S/c1-3-4-5-6-7-8-9-10-11-12-16-31-21-22(30(2)24(33)29-23(21)32)28-25(31)34-17-18-19(26)14-13-15-20(18)27/h13-15H,3-12,16-17H2,1-2H3,(H,29,32,33).
What are the key properties of 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione?
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione has a molecular weight of 509.09 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3699835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).