sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H26N11NaO9S3 — CID 70596204

About sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70596204) has the molecular formula C25H26N11NaO9S3 and a molecular weight of 743.74 g/mol. Its IUPAC name is sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70596204
• Molecular Formula: C25H26N11NaO9S3
• Molecular Weight: 743.74 g/mol
• Exact Mass: 743.10
• IUPAC Name: sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(NC(=O)Nc3cnc(NS(C)(=O)=O)n(C)c3=O)c3ccc(O)cc3)[C@@H]2SC1.[Na+]
• InChI: InChI=1S/C25H27N11O9S3.Na/c1-34-19(39)14(8-26-23(34)31-48(3,44)45)27-24(43)29-15(11-4-6-13(37)7-5-11)18(38)28-16-20(40)36-17(22(41)42)12(9-46-21(16)36)10-47-25-30-32-33-35(25)2;/h4-8,15-16,21,37H,9-10H2,1-3H3,(H,26,31)(H,28,38)(H,41,42)(H2,27,29,43);/q;+1/p-1/t15?,16?,21-;/m0./s1
• InChIKey: XTGLCCLJCXXSHL-VIRIRMIASA-M
• XLogP: -5.56
• TPSA: 275.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.74
LogP ≤ 5	-5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70596204) is sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(NC(=O)Nc3cnc(NS(C)(=O)=O)n(C)c3=O)c3ccc(O)cc3)[C@@H]2SC1.[Na+].

What is the InChIKey of sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XTGLCCLJCXXSHL-VIRIRMIASA-M. The full InChI is InChI=1S/C25H27N11O9S3.Na/c1-34-19(39)14(8-26-23(34)31-48(3,44)45)27-24(43)29-15(11-4-6-13(37)7-5-11)18(38)28-16-20(40)36-17(22(41)42)12(9-46-21(16)36)10-47-25-30-32-33-35(25)2;/h4-8,15-16,21,37H,9-10H2,1-3H3,(H,26,31)(H,28,38)(H,41,42)(H2,27,29,43);/q;+1/p-1/t15?,16?,21-;/m0./s1.

What are the key properties of sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 743.74 g/mol, XLogP of -5.56, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-(4-hydroxyphenyl)-2-[[2-(methanesulfonamido)-1-methyl-6-oxopyrimidin-5-yl]carbamoylamino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70596204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).