9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione

C12H13N5O2S — CID 106374810

IUPAC9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2Cc1nc(C)c(C)o1
InChIInChI=1S/C12H13N5O2S/c1-6-7(2)19-8(15-6)4-17-10-9(16-12(17)20)11(18-3)14-5-13-10/h5H,4H2,1-3H3,(H,16,20)
InChIKeyARQRFVXBVWMLJE-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.15
Rot. Bonds3

About 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione

9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione (PubChem CID 106374810) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione.

Molecular Properties

Compound Name9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione
PubChem CID106374810
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2Cc1nc(C)c(C)o1
InChIInChI=1S/C12H13N5O2S/c1-6-7(2)19-8(15-6)4-17-10-9(16-12(17)20)11(18-3)14-5-13-10/h5H,4H2,1-3H3,(H,16,20)
InChIKeyARQRFVXBVWMLJE-UHFFFAOYSA-N
XLogP2.15
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374818
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374848
6-bromo-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374800
9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione
CID 106171658
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 106376449
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106374805
9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 103586535
9-(3-bromo-2-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 107636767
3-cyclopropyl-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 114180668
9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione
CID 107368061
2-[[2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 106375958
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrole-2,5-dione
CID 106373296

Frequently Asked Questions

What is the IUPAC name of 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione?
The IUPAC name of 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione (CID 106374810) is 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione.
What is the SMILES notation for 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione?
The canonical SMILES for 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione is COc1ncnc2c1[nH]c(=S)n2Cc1nc(C)c(C)o1.
What is the InChIKey of 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione?
The InChIKey is ARQRFVXBVWMLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-6-7(2)19-8(15-6)4-17-10-9(16-12(17)20)11(18-3)14-5-13-10/h5H,4H2,1-3H3,(H,16,20).
What are the key properties of 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione?
9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione has a molecular weight of 291.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione is sourced from PubChem (CID 106374810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).