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

C20H29N9O2S — CID 4042043

IUPAC8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H29N9O2S/c1-4-5-11-29-14-15(26(2)20(31)27(3)16(14)30)24-19(29)32-12-13-22-17(21)25-18(23-13)28-9-7-6-8-10-28/h4-12H2,1-3H3,(H2,21,22,23,25)
InChIKeyPGHMRKXLOJJJQN-UHFFFAOYSA-N
MW459.58 g/mol
LogP1.28
Rot. Bonds7

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

8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione (PubChem CID 4042043) has the molecular formula C20H29N9O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione
PubChem CID4042043
Molecular FormulaC20H29N9O2S
Molecular Weight459.58 g/mol
Exact Mass459.22
IUPAC Name8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H29N9O2S/c1-4-5-11-29-14-15(26(2)20(31)27(3)16(14)30)24-19(29)32-12-13-22-17(21)25-18(23-13)28-9-7-6-8-10-28/h4-12H2,1-3H3,(H2,21,22,23,25)
InChIKeyPGHMRKXLOJJJQN-UHFFFAOYSA-N
XLogP1.28
TPSA129.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 51.28
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]-7-butyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione (CID 4042043) is 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione is CCCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is PGHMRKXLOJJJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9O2S/c1-4-5-11-29-14-15(26(2)20(31)27(3)16(14)30)24-19(29)32-12-13-22-17(21)25-18(23-13)28-9-7-6-8-10-28/h4-12H2,1-3H3,(H2,21,22,23,25).
What are the key properties of 8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione?
8-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methylsulfanyl]-7-butyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 459.58 g/mol, XLogP of 1.28, 7 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]-7-butyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4042043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).