7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione

C25H37FN4O2S — CID 78378624

IUPAC7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCN1C(SCc2ccc(F)cc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C25H37FN4O2S/c1-3-4-5-6-7-8-9-10-11-12-17-30-21-22(29(2)24(32)28-23(21)31)27-25(30)33-18-19-13-15-20(26)16-14-19/h13-16,21-22H,3-12,17-18H2,1-2H3,(H,28,31,32)
InChIKeyGPTWNIZEJJDNQR-UHFFFAOYSA-N
MW476.66 g/mol
LogP5.53
Rot. Bonds13

About 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione

7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78378624) has the molecular formula C25H37FN4O2S and a molecular weight of 476.66 g/mol. Its IUPAC name is 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78378624
Molecular FormulaC25H37FN4O2S
Molecular Weight476.66 g/mol
Exact Mass476.26
IUPAC Name7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCCCCCN1C(SCc2ccc(F)cc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C25H37FN4O2S/c1-3-4-5-6-7-8-9-10-11-12-17-30-21-22(29(2)24(32)28-23(21)31)27-25(30)33-18-19-13-15-20(26)16-14-19/h13-16,21-22H,3-12,17-18H2,1-2H3,(H,28,31,32)
InChIKeyGPTWNIZEJJDNQR-UHFFFAOYSA-N
XLogP5.53
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304342
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935

Frequently Asked Questions

What is the IUPAC name of 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 78378624) is 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione is CCCCCCCCCCCCN1C(SCc2ccc(F)cc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is GPTWNIZEJJDNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O2S/c1-3-4-5-6-7-8-9-10-11-12-17-30-21-22(29(2)24(32)28-23(21)31)27-25(30)33-18-19-13-15-20(26)16-14-19/h13-16,21-22H,3-12,17-18H2,1-2H3,(H,28,31,32).
What are the key properties of 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione?
7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 476.66 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78378624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).