sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C12H13N4NaO9S2 — CID 23671826

About sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23671826) has the molecular formula C12H13N4NaO9S2 and a molecular weight of 444.38 g/mol. Its IUPAC name is sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23671826
• Molecular Formula: C12H13N4NaO9S2
• Molecular Weight: 444.38 g/mol
• Exact Mass: 444.00
• IUPAC Name: sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: Cn1[nH]c(=O)c(=O)nc1S(=O)(=O)C[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
• InChI: InChI=1S/C12H14N4O9S2.Na/c1-12(4-26(22,23)11-13-8(18)9(19)14-15(11)2)7(10(20)21)16-5(17)3-6(16)27(12,24)25;/h6-7H,3-4H2,1-2H3,(H,14,19)(H,20,21);/q;+1/p-1/t6-,7+,12+;/m1./s1
• InChIKey: FAEMZTLFELNSNG-AWFQHKAPSA-M
• XLogP: -7.89
• TPSA: 196.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	-7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23671826) is sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cn1[nH]c(=O)c(=O)nc1S(=O)(=O)C[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+].

What is the InChIKey of sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is FAEMZTLFELNSNG-AWFQHKAPSA-M. The full InChI is InChI=1S/C12H14N4O9S2.Na/c1-12(4-26(22,23)11-13-8(18)9(19)14-15(11)2)7(10(20)21)16-5(17)3-6(16)27(12,24)25;/h6-7H,3-4H2,1-2H3,(H,14,19)(H,20,21);/q;+1/p-1/t6-,7+,12+;/m1./s1.

What are the key properties of sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 444.38 g/mol, XLogP of -7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23671826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).