2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione

C10H13N4O2S+ — CID 78206146

IUPAC2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
SMILESCCN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O
InChIInChI=1S/C10H13N4O2S/c1-3-13-8(15)6-7(12(2)10(13)16)11-9-14(6)4-5-17-9/h6H,3-5H2,1-2H3/q+1
InChIKeyLUBAVIHCZYJPLJ-UHFFFAOYSA-N
MW253.31 g/mol
LogP-0.20
Rot. Bonds1

About 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione

2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione (PubChem CID 78206146) has the molecular formula C10H13N4O2S+ and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
PubChem CID78206146
Molecular FormulaC10H13N4O2S+
Molecular Weight253.31 g/mol
Exact Mass253.08
IUPAC Name2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
SMILESCCN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O
InChIInChI=1S/C10H13N4O2S/c1-3-13-8(15)6-7(12(2)10(13)16)11-9-14(6)4-5-17-9/h6H,3-5H2,1-2H3/q+1
InChIKeyLUBAVIHCZYJPLJ-UHFFFAOYSA-N
XLogP-0.20
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
The IUPAC name of 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione (CID 78206146) is 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione.
What is the SMILES notation for 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
The canonical SMILES for 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione is CCN1C(=O)C2C(=NC3=[N+]2CCS3)N(C)C1=O.
What is the InChIKey of 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
The InChIKey is LUBAVIHCZYJPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O2S/c1-3-13-8(15)6-7(12(2)10(13)16)11-9-14(6)4-5-17-9/h6H,3-5H2,1-2H3/q+1.
What are the key properties of 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione?
2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione has a molecular weight of 253.31 g/mol, XLogP of -0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione is sourced from PubChem (CID 78206146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).