tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate

C52H58N8Na4O15S4 — CID 159635460

About tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate

tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate (PubChem CID 159635460) has the molecular formula C52H58N8Na4O15S4 and a molecular weight of 1255.30 g/mol. Its IUPAC name is tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate.

Molecular Properties

• Compound Name: tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate
• PubChem CID: 159635460
• Molecular Formula: C52H58N8Na4O15S4
• Molecular Weight: 1255.30 g/mol
• Exact Mass: 1254.25
• IUPAC Name: tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate
• SMILES: CC(C)=CCc1sc2nc(C(=O)[O-])[nH]c(=O)c2c1C.CC(C)=CCc1sc2nc(C(=O)[O-])[nH]c(=O)c2c1C.CC(C)=CCc1sc2nc(C(=O)[O-])[nH]c(=O)c2c1C.CC(C)=CCc1sc2nc(C(=O)[O-])[nH]c(=O)c2c1C.O.O.O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/4C13H14N2O3S.4Na.3H2O/c4*1-6(2)4-5-8-7(3)9-11(16)14-10(13(17)18)15-12(9)19-8;;;;;;;/h4*4H,5H2,1-3H3,(H,17,18)(H,14,15,16);;;;;3*1H2/q;;;;4*+1;;;/p-4
• InChIKey: AYPTZIKITNIKKZ-UHFFFAOYSA-J
• XLogP: -9.80
• TPSA: 438.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.30
LogP ≤ 5	-9.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate?

The IUPAC name of tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate (CID 159635460) is tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate.

What is the SMILES notation for tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate?

The canonical SMILES for tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate is CC(C)=CCc1sc2nc(C(=O)[O-])[nH]c(=O)c2c1C.CC(C)=CCc1sc2nc(C(=O)[O-])[nH]c(=O)c2c1C.CC(C)=CCc1sc2nc(C(=O)[O-])[nH]c(=O)c2c1C.CC(C)=CCc1sc2nc(C(=O)[O-])[nH]c(=O)c2c1C.O.O.O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate?

The InChIKey is AYPTZIKITNIKKZ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C13H14N2O3S.4Na.3H2O/c4*1-6(2)4-5-8-7(3)9-11(16)14-10(13(17)18)15-12(9)19-8;;;;;;;/h4*4H,5H2,1-3H3,(H,17,18)(H,14,15,16);;;;;3*1H2/q;;;;4*+1;;;/p-4.

What are the key properties of tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate?

tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate has a molecular weight of 1255.30 g/mol, XLogP of -9.80, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;tetrakis(5-methyl-6-(3-methylbut-2-enyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate);trihydrate is sourced from PubChem (CID 159635460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).