8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C16H18N4O3S — CID 889586

IUPAC8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C16H18N4O3S/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)24-9-10-7-5-6-8-11(10)23-4/h5-8H,9H2,1-4H3
InChIKeyUTDKVAPHHYVKFR-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.27
Rot. Bonds4

About 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 889586) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID889586
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C16H18N4O3S/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)24-9-10-7-5-6-8-11(10)23-4/h5-8H,9H2,1-4H3
InChIKeyUTDKVAPHHYVKFR-UHFFFAOYSA-N
XLogP1.27
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 153298098
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 892910
8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71450579
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 1348125
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377
1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
CID 50779244
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 889586) is 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is COc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is UTDKVAPHHYVKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)24-9-10-7-5-6-8-11(10)23-4/h5-8H,9H2,1-4H3.
What are the key properties of 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 346.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 889586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).