1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione

C15H17N5O2S — CID 650756

IUPAC1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(SCc3ccccn3)n2C)n(C)c1=O
InChIInChI=1S/C15H17N5O2S/c1-4-20-13(21)11-12(19(3)15(20)22)17-14(18(11)2)23-9-10-7-5-6-8-16-10/h5-8H,4,9H2,1-3H3
InChIKeyPSCBCJCORCSIKO-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.14
Rot. Bonds4

About 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione

1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione (PubChem CID 650756) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
PubChem CID650756
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(SCc3ccccn3)n2C)n(C)c1=O
InChIInChI=1S/C15H17N5O2S/c1-4-20-13(21)11-12(19(3)15(20)22)17-14(18(11)2)23-9-10-7-5-6-8-16-10/h5-8H,4,9H2,1-3H3
InChIKeyPSCBCJCORCSIKO-UHFFFAOYSA-N
XLogP1.14
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
The IUPAC name of 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione (CID 650756) is 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione is CCn1c(=O)c2c(nc(SCc3ccccn3)n2C)n(C)c1=O.
What is the InChIKey of 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
The InChIKey is PSCBCJCORCSIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-4-20-13(21)11-12(19(3)15(20)22)17-14(18(11)2)23-9-10-7-5-6-8-16-10/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione has a molecular weight of 331.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 650756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).