7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione

C13H15N5O3S2 — CID 665918

IUPAC7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione
SMILESCOCCn1c(Sc2nc(C)cs2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H15N5O3S2/c1-7-6-22-13(14-7)23-12-15-9-8(18(12)4-5-21-3)10(19)16-11(20)17(9)2/h6H,4-5H2,1-3H3,(H,16,19,20)
InChIKeyJBYHXINHJVHHKT-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.99
Rot. Bonds5

About 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione

7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione (PubChem CID 665918) has the molecular formula C13H15N5O3S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione
PubChem CID665918
Molecular FormulaC13H15N5O3S2
Molecular Weight353.43 g/mol
Exact Mass353.06
IUPAC Name7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione
SMILESCOCCn1c(Sc2nc(C)cs2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H15N5O3S2/c1-7-6-22-13(14-7)23-12-15-9-8(18(12)4-5-21-3)10(19)16-11(20)17(9)2/h6H,4-5H2,1-3H3,(H,16,19,20)
InChIKeyJBYHXINHJVHHKT-UHFFFAOYSA-N
XLogP0.99
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione (CID 665918) is 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione is COCCn1c(Sc2nc(C)cs2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione?
The InChIKey is JBYHXINHJVHHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S2/c1-7-6-22-13(14-7)23-12-15-9-8(18(12)4-5-21-3)10(19)16-11(20)17(9)2/h6H,4-5H2,1-3H3,(H,16,19,20).
What are the key properties of 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione?
7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione has a molecular weight of 353.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione is sourced from PubChem (CID 665918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).