8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

C15H17N5O4S — CID 90448091

IUPAC8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCc1coc(CC(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1
InChIInChI=1S/C15H17N5O4S/c1-4-8-6-24-10(16-8)5-9(21)7-25-14-17-11-12(18-14)19(2)15(23)20(3)13(11)22/h6H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyOVNCVSIGRRJSHI-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.41
Rot. Bonds6

About 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 90448091) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID90448091
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCc1coc(CC(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1
InChIInChI=1S/C15H17N5O4S/c1-4-8-6-24-10(16-8)5-9(21)7-25-14-17-11-12(18-14)19(2)15(23)20(3)13(11)22/h6H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyOVNCVSIGRRJSHI-UHFFFAOYSA-N
XLogP0.41
TPSA115.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (CID 90448091) is 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is CCc1coc(CC(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1.
What is the InChIKey of 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is OVNCVSIGRRJSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-4-8-6-24-10(16-8)5-9(21)7-25-14-17-11-12(18-14)19(2)15(23)20(3)13(11)22/h6H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 363.40 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 90448091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).