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

C16H19N5O2S — CID 860298

IUPAC1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O2S/c1-4-8-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-10-11-6-5-7-17-9-11/h5-7,9H,4,8,10H2,1-3H3
InChIKeyCHKLBLUTQNIESH-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.53
Rot. Bonds5

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

1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (PubChem CID 860298) 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-3-ylmethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
PubChem CID860298
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H19N5O2S/c1-4-8-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-10-11-6-5-7-17-9-11/h5-7,9H,4,8,10H2,1-3H3
InChIKeyCHKLBLUTQNIESH-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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Related Compounds

8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987998
7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 892910
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71450579
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (CID 860298) is 1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione is CCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The InChIKey is CHKLBLUTQNIESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-4-8-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-10-11-6-5-7-17-9-11/h5-7,9H,4,8,10H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
1,3-dimethyl-7-propyl-8-(pyridin-3-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-3-ylmethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 860298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).