ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate

C12H15N4O4S+ — CID 78202138

IUPACethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O
InChIInChI=1S/C12H15N4O4S/c1-3-20-7(17)6-16-10(18)8-9(14(2)12(16)19)13-11-15(8)4-5-21-11/h8H,3-6H2,1-2H3/q+1
InChIKeyLAOGGRAEXRYHNM-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.66
Rot. Bonds3

About ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate

ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate (PubChem CID 78202138) has the molecular formula C12H15N4O4S+ and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate
PubChem CID78202138
Molecular FormulaC12H15N4O4S+
Molecular Weight311.34 g/mol
Exact Mass311.08
IUPAC Nameethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O
InChIInChI=1S/C12H15N4O4S/c1-3-20-7(17)6-16-10(18)8-9(14(2)12(16)19)13-11-15(8)4-5-21-11/h8H,3-6H2,1-2H3/q+1
InChIKeyLAOGGRAEXRYHNM-UHFFFAOYSA-N
XLogP-0.66
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate?
The IUPAC name of ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate (CID 78202138) is ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate is CCOC(=O)CN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O.
What is the InChIKey of ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate?
The InChIKey is LAOGGRAEXRYHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N4O4S/c1-3-20-7(17)6-16-10(18)8-9(14(2)12(16)19)13-11-15(8)4-5-21-11/h8H,3-6H2,1-2H3/q+1.
What are the key properties of ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate?
ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate has a molecular weight of 311.34 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate is sourced from PubChem (CID 78202138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).