1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione

C12H13N5O3S — CID 91650442

IUPAC1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione
SMILESCc1oncc1CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H13N5O3S/c1-6-7(4-13-20-6)5-21-11-14-8-9(15-11)16(2)12(19)17(3)10(8)18/h4H,5H2,1-3H3,(H,14,15)
InChIKeyBZQJAVWKWLARKL-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.55
Rot. Bonds3

About 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione

1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione (PubChem CID 91650442) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione
PubChem CID91650442
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione
SMILESCc1oncc1CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H13N5O3S/c1-6-7(4-13-20-6)5-21-11-14-8-9(15-11)16(2)12(19)17(3)10(8)18/h4H,5H2,1-3H3,(H,14,15)
InChIKeyBZQJAVWKWLARKL-UHFFFAOYSA-N
XLogP0.55
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione (CID 91650442) is 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione is Cc1oncc1CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione?
The InChIKey is BZQJAVWKWLARKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-6-7(4-13-20-6)5-21-11-14-8-9(15-11)16(2)12(19)17(3)10(8)18/h4H,5H2,1-3H3,(H,14,15).
What are the key properties of 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione has a molecular weight of 307.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione is sourced from PubChem (CID 91650442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).