(6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H22N7O8PS2 — CID 88633223

About (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88633223) has the molecular formula C20H22N7O8PS2 and a molecular weight of 583.55 g/mol. Its IUPAC name is (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88633223
• Molecular Formula: C20H22N7O8PS2
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.07
• IUPAC Name: (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1
• InChI: InChI=1S/C20H22N7O8PS2/c1-2-8-35-23-12(15-22-20(38-25-15)24-36(32,33)34)16(28)21-13-17(29)27-14(19(30)31)11(10-37-18(13)27)9-26-6-4-3-5-7-26/h3-7,13,18H,2,8-10H2,1H3,(H4-,21,22,24,25,28,30,31,32,33,34)/b23-12+/t13?,18-/m1/s1
• InChIKey: IWQRUTUVGXPJIP-FLKFPXGASA-N
• XLogP: -1.43
• TPSA: 210.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88633223) is (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.

What is the InChIKey of (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IWQRUTUVGXPJIP-FLKFPXGASA-N. The full InChI is InChI=1S/C20H22N7O8PS2/c1-2-8-35-23-12(15-22-20(38-25-15)24-36(32,33)34)16(28)21-13-17(29)27-14(19(30)31)11(10-37-18(13)27)9-26-6-4-3-5-7-26/h3-7,13,18H,2,8-10H2,1H3,(H4-,21,22,24,25,28,30,31,32,33,34)/b23-12+/t13?,18-/m1/s1.

What are the key properties of (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 583.55 g/mol, XLogP of -1.43, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-7-[[(2E)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]-2-propoxyiminoacetyl]amino]-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88633223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).