(6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H21N9O5S2 — CID 173411192

About (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173411192) has the molecular formula C18H21N9O5S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173411192
• Molecular Formula: C18H21N9O5S2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.11
• IUPAC Name: (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(C(C)Sc3nn[nH]n3)CS[C@H]12)c1ccnc(N)c1
• InChI: InChI=1S/C18H21N9O5S2/c1-8(34-17-22-25-26-23-17)18(16(30)31)6-27-14(29)12(15(27)33-7-18)21-13(28)11(24-32-2)9-3-4-20-10(19)5-9/h3-5,8,12,15H,6-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)(H,22,23,25,26)/t8?,12?,15-,18?/m1/s1
• InChIKey: XRKLTBDSETXGQV-SQEAPXMSSA-N
• XLogP: -0.82
• TPSA: 201.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173411192) is (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(C(=O)NC1C(=O)N2CC(C(=O)O)(C(C)Sc3nn[nH]n3)CS[C@H]12)c1ccnc(N)c1.

What is the InChIKey of (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is XRKLTBDSETXGQV-SQEAPXMSSA-N. The full InChI is InChI=1S/C18H21N9O5S2/c1-8(34-17-22-25-26-23-17)18(16(30)31)6-27-14(29)12(15(27)33-7-18)21-13(28)11(24-32-2)9-3-4-20-10(19)5-9/h3-5,8,12,15H,6-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)(H,22,23,25,26)/t8?,12?,15-,18?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 507.56 g/mol, XLogP of -0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-4-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173411192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).