8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

C19H24N4O2S — CID 988007

IUPAC8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N4O2S/c1-13(2)10-11-23-15-16(21(3)19(25)22(4)17(15)24)20-18(23)26-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyOPVWONMPDCWLHQ-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.77
Rot. Bonds6

About 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 988007) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID988007
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N4O2S/c1-13(2)10-11-23-15-16(21(3)19(25)22(4)17(15)24)20-18(23)26-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyOPVWONMPDCWLHQ-UHFFFAOYSA-N
XLogP2.77
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987998
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 4563313
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
CID 860298
benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium
CID 7006139
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 1081550
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione (CID 988007) is 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is OPVWONMPDCWLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-13(2)10-11-23-15-16(21(3)19(25)22(4)17(15)24)20-18(23)26-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3.
What are the key properties of 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 372.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 988007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).