8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C17H23N9O2S — CID 3598790

IUPAC8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3nc(N)nc(N4CCCCC4)n3)n2C)n(C)c1=O
InChIInChI=1S/C17H23N9O2S/c1-23-11-12(24(2)17(28)25(3)13(11)27)21-16(23)29-9-10-19-14(18)22-15(20-10)26-7-5-4-6-8-26/h4-9H2,1-3H3,(H2,18,19,20,22)
InChIKeyMIBKBBRWBSLLJI-UHFFFAOYSA-N
MW417.50 g/mol
LogP0.02
Rot. Bonds4

About 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 3598790) has the molecular formula C17H23N9O2S and a molecular weight of 417.50 g/mol. Its IUPAC name is 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID3598790
Molecular FormulaC17H23N9O2S
Molecular Weight417.50 g/mol
Exact Mass417.17
IUPAC Name8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3nc(N)nc(N4CCCCC4)n3)n2C)n(C)c1=O
InChIInChI=1S/C17H23N9O2S/c1-23-11-12(24(2)17(28)25(3)13(11)27)21-16(23)29-9-10-19-14(18)22-15(20-10)26-7-5-4-6-8-26/h4-9H2,1-3H3,(H2,18,19,20,22)
InChIKeyMIBKBBRWBSLLJI-UHFFFAOYSA-N
XLogP0.02
TPSA129.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 3598790) is 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCc3nc(N)nc(N4CCCCC4)n3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is MIBKBBRWBSLLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O2S/c1-23-11-12(24(2)17(28)25(3)13(11)27)21-16(23)29-9-10-19-14(18)22-15(20-10)26-7-5-4-6-8-26/h4-9H2,1-3H3,(H2,18,19,20,22).
What are the key properties of 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 417.50 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 3598790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).