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

C20H19N5O2S — CID 652567

IUPAC7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H19N5O2S/c1-23-17-16(18(26)24(2)20(23)27)25(12-14-7-4-3-5-8-14)19(22-17)28-13-15-9-6-10-21-11-15/h3-11H,12-13H2,1-2H3
InChIKeyIHYMDTAPSJVJMN-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.17
Rot. Bonds5

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

7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (PubChem CID 652567) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
PubChem CID652567
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H19N5O2S/c1-23-17-16(18(26)24(2)20(23)27)25(12-14-7-4-3-5-8-14)19(22-17)28-13-15-9-6-10-21-11-15/h3-11H,12-13H2,1-2H3
InChIKeyIHYMDTAPSJVJMN-UHFFFAOYSA-N
XLogP2.17
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (CID 652567) is 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione is Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The InChIKey is IHYMDTAPSJVJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-23-17-16(18(26)24(2)20(23)27)25(12-14-7-4-3-5-8-14)19(22-17)28-13-15-9-6-10-21-11-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione has a molecular weight of 393.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 652567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).