disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C16H17N2Na2O8PS2 — CID 70636389

About disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 70636389) has the molecular formula C16H17N2Na2O8PS2 and a molecular weight of 506.41 g/mol. Its IUPAC name is disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

• Compound Name: disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
• PubChem CID: 70636389
• Molecular Formula: C16H17N2Na2O8PS2
• Molecular Weight: 506.41 g/mol
• Exact Mass: 506.00
• IUPAC Name: disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
• SMILES: CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(P(=O)([O-])[O-])=C(COC(C)=O)CS[C@H]21.[Na+].[Na+]
• InChI: InChI=1S/C16H19N2O8PS2.2Na/c1-9(19)26-7-10-8-29-15-16(25-2,14(21)18(15)13(10)27(22,23)24)17-12(20)6-11-4-3-5-28-11;;/h3-5,15H,6-8H2,1-2H3,(H,17,20)(H2,22,23,24);;/q;2*+1/p-2/t15-,16-;;/m0../s1
• InChIKey: VDYBSOOTQITILK-SXBSVMRRSA-L
• XLogP: -6.64
• TPSA: 148.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.41
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The IUPAC name of disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 70636389) is disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

What is the SMILES notation for disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The canonical SMILES for disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(P(=O)([O-])[O-])=C(COC(C)=O)CS[C@H]21.[Na+].[Na+].

What is the InChIKey of disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The InChIKey is VDYBSOOTQITILK-SXBSVMRRSA-L. The full InChI is InChI=1S/C16H19N2O8PS2.2Na/c1-9(19)26-7-10-8-29-15-16(25-2,14(21)18(15)13(10)27(22,23)24)17-12(20)6-11-4-3-5-28-11;;/h3-5,15H,6-8H2,1-2H3,(H,17,20)(H2,22,23,24);;/q;2*+1/p-2/t15-,16-;;/m0../s1.

What are the key properties of disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 506.41 g/mol, XLogP of -6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(6S,7S)-7-methoxy-8-oxo-2-phosphonato-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 70636389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).