8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C16H15ClN4O4S — CID 1348125

IUPAC8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3cc4c(cc3Cl)OCO4)n2C)n(C)c1=O
InChIInChI=1S/C16H15ClN4O4S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)26-6-8-4-10-11(5-9(8)17)25-7-24-10/h4-5H,6-7H2,1-3H3
InChIKeyZTPYMLIKMYZDBX-UHFFFAOYSA-N
MW394.84 g/mol
LogP1.65
Rot. Bonds3

About 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 1348125) has the molecular formula C16H15ClN4O4S and a molecular weight of 394.84 g/mol. Its IUPAC name is 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID1348125
Molecular FormulaC16H15ClN4O4S
Molecular Weight394.84 g/mol
Exact Mass394.05
IUPAC Name8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3cc4c(cc3Cl)OCO4)n2C)n(C)c1=O
InChIInChI=1S/C16H15ClN4O4S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)26-6-8-4-10-11(5-9(8)17)25-7-24-10/h4-5H,6-7H2,1-3H3
InChIKeyZTPYMLIKMYZDBX-UHFFFAOYSA-N
XLogP1.65
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 1348125) is 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCc3cc4c(cc3Cl)OCO4)n2C)n(C)c1=O.
What is the InChIKey of 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is ZTPYMLIKMYZDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)26-6-8-4-10-11(5-9(8)17)25-7-24-10/h4-5H,6-7H2,1-3H3.
What are the key properties of 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 394.84 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 1348125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).