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

C15H17N5O2S — CID 653556

IUPAC7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H17N5O2S/c1-4-20-11-12(18(2)15(22)19(3)13(11)21)17-14(20)23-9-10-6-5-7-16-8-10/h5-8H,4,9H2,1-3H3
InChIKeyXVZUDFDPHKBPOB-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.14
Rot. Bonds4

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

7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (PubChem CID 653556) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
PubChem CID653556
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H17N5O2S/c1-4-20-11-12(18(2)15(22)19(3)13(11)21)17-14(20)23-9-10-6-5-7-16-8-10/h5-8H,4,9H2,1-3H3
InChIKeyXVZUDFDPHKBPOB-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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Related Compounds

8-(3-Pyridyl)theophylline
CID 100380
8-(4-Pyridyl)theophylline
CID 121006
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
Pimefyllin
CID 65597
1,3,6,9-Tetrahydro-1,3-dimethyl-8-((3-pyridinylmethyl)thio)-6-thioxo-2H-purin-2-one
CID 3034547
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
1,2,3,9-Tetrahydro-1,3-dimethyl-8-((2-pyridinylmethyl)thio)-2-thioxo-6H-purin-6-one
CID 97098
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-5-butyl-3-methyl-
CID 3071975
7-benzyl-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione
CID 662562
1,3-Dimethyl-7-(4-methylbenzyl)-8-(propylthio)-3,7-dihydro-1H-purine-2,6-dione
CID 664478
(4-methylpiperazino)[1-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]methanone
CID 1472420

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (CID 653556) is 7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione is CCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The InChIKey is XVZUDFDPHKBPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-4-20-11-12(18(2)15(22)19(3)13(11)21)17-14(20)23-9-10-6-5-7-16-8-10/h5-8H,4,9H2,1-3H3.
What are the key properties of 7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
7-ethyl-1,3-dimethyl-8-(pyridin-3-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 7-ethyl-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 653556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).