8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione

C16H15BrN8O2S — CID 662936

IUPAC8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2CCSc2nnnn2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C16H15BrN8O2S/c1-22-12-11(13(26)23(2)16(22)27)24(14(17)18-12)8-9-28-15-19-20-21-25(15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyCXFCEZMOUCJHSN-UHFFFAOYSA-N
MW463.32 g/mol
LogP0.96
Rot. Bonds5

About 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione

8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione (PubChem CID 662936) has the molecular formula C16H15BrN8O2S and a molecular weight of 463.32 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
PubChem CID662936
Molecular FormulaC16H15BrN8O2S
Molecular Weight463.32 g/mol
Exact Mass462.02
IUPAC Name8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2CCSc2nnnn2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C16H15BrN8O2S/c1-22-12-11(13(26)23(2)16(22)27)24(14(17)18-12)8-9-28-15-19-20-21-25(15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyCXFCEZMOUCJHSN-UHFFFAOYSA-N
XLogP0.96
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione (CID 662936) is 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Br)n2CCSc2nnnn2-c2ccccc2)n(C)c1=O.
What is the InChIKey of 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
The InChIKey is CXFCEZMOUCJHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN8O2S/c1-22-12-11(13(26)23(2)16(22)27)24(14(17)18-12)8-9-28-15-19-20-21-25(15)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione?
8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione has a molecular weight of 463.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione is sourced from PubChem (CID 662936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).