2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate

C10H9N4O4S- — CID 3840189

IUPAC2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate
SMILESCn1c(=O)n(CC(=O)[O-])c(=O)c2c1nc1n2CCS1
InChIInChI=1S/C10H10N4O4S/c1-12-7-6(13-2-3-19-9(13)11-7)8(17)14(10(12)18)4-5(15)16/h2-4H2,1H3,(H,15,16)/p-1
InChIKeyHEGSUQPYIHDBDC-UHFFFAOYSA-M
MW281.27 g/mol
LogP-2.25
Rot. Bonds2

About 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate

2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate (PubChem CID 3840189) has the molecular formula C10H9N4O4S- and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate.

Molecular Properties

Compound Name2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate
PubChem CID3840189
Molecular FormulaC10H9N4O4S-
Molecular Weight281.27 g/mol
Exact Mass281.03
IUPAC Name2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate
SMILESCn1c(=O)n(CC(=O)[O-])c(=O)c2c1nc1n2CCS1
InChIInChI=1S/C10H10N4O4S/c1-12-7-6(13-2-3-19-9(13)11-7)8(17)14(10(12)18)4-5(15)16/h2-4H2,1H3,(H,15,16)/p-1
InChIKeyHEGSUQPYIHDBDC-UHFFFAOYSA-M
XLogP-2.25
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate with MolForge

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Related Compounds

N,N-bis(2-hydroxyethyl)-2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetamide
CID 3075380
2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 3097605
2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 153298126
2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 7585856
2-(9-cyclohexyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetamide
CID 3550418
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485048
3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
CID 56797112
zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
CID 23043435
magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
CID 23043434
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410
2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 71964028
1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16812207

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate?
The IUPAC name of 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate (CID 3840189) is 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate.
What is the SMILES notation for 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate?
The canonical SMILES for 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate is Cn1c(=O)n(CC(=O)[O-])c(=O)c2c1nc1n2CCS1.
What is the InChIKey of 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate?
The InChIKey is HEGSUQPYIHDBDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N4O4S/c1-12-7-6(13-2-3-19-9(13)11-7)8(17)14(10(12)18)4-5(15)16/h2-4H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate?
2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate has a molecular weight of 281.27 g/mol, XLogP of -2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate is sourced from PubChem (CID 3840189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).