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

C16H19N5O2S — CID 651970

IUPAC1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
SMILESCCCn1c(SCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O2S/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-10-11-7-5-6-8-17-11/h5-8H,4,9-10H2,1-3H3
InChIKeyARXXSGJBTMSIAN-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.53
Rot. Bonds5

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

1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione (PubChem CID 651970) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
PubChem CID651970
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
SMILESCCCn1c(SCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O2S/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-10-11-7-5-6-8-17-11/h5-8H,4,9-10H2,1-3H3
InChIKeyARXXSGJBTMSIAN-UHFFFAOYSA-N
XLogP1.53
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione (CID 651970) is 1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione is CCCn1c(SCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
The InChIKey is ARXXSGJBTMSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-10-11-7-5-6-8-17-11/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione has a molecular weight of 345.43 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-propyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 651970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).