1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

C16H21N5O3S — CID 84603482

IUPAC1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1noc(C)c1CSCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H21N5O3S/c1-10-12(11(2)24-18-10)8-25-7-5-6-21-15(22)13-14(17-9-19(13)3)20(4)16(21)23/h9H,5-8H2,1-4H3
InChIKeyFDLSGCIJEJPEJG-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.36
Rot. Bonds6

About 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 84603482) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID84603482
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1noc(C)c1CSCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H21N5O3S/c1-10-12(11(2)24-18-10)8-25-7-5-6-21-15(22)13-14(17-9-19(13)3)20(4)16(21)23/h9H,5-8H2,1-4H3
InChIKeyFDLSGCIJEJPEJG-UHFFFAOYSA-N
XLogP1.36
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 7956698
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (CID 84603482) is 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is Cc1noc(C)c1CSCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is FDLSGCIJEJPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-10-12(11(2)24-18-10)8-25-7-5-6-21-15(22)13-14(17-9-19(13)3)20(4)16(21)23/h9H,5-8H2,1-4H3.
What are the key properties of 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 363.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 84603482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).