(6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18N10O5S2 — CID 88675274

About (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675274) has the molecular formula C17H18N10O5S2 and a molecular weight of 506.53 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675274
• Molecular Formula: C17H18N10O5S2
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.09
• IUPAC Name: (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1nccc(N)n1
• InChI: InChI=1S/C17H18N10O5S2/c1-26-17(22-24-25-26)34-6-7-5-33-15-10(14(29)27(15)11(7)16(30)31)21-13(28)9(23-32-2)12-19-4-3-8(18)20-12/h3-4,10,15H,5-6H2,1-2H3,(H,21,28)(H,30,31)(H2,18,19,20)/b23-9-/t10?,15-/m1/s1
• InChIKey: WVNKTQGCYMWAMC-ZJUILKASSA-N
• XLogP: -1.54
• TPSA: 203.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675274) is (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1nccc(N)n1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WVNKTQGCYMWAMC-ZJUILKASSA-N. The full InChI is InChI=1S/C17H18N10O5S2/c1-26-17(22-24-25-26)34-6-7-5-33-15-10(14(29)27(15)11(7)16(30)31)21-13(28)9(23-32-2)12-19-4-3-8(18)20-12/h3-4,10,15H,5-6H2,1-2H3,(H,21,28)(H,30,31)(H2,18,19,20)/b23-9-/t10?,15-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 506.53 g/mol, XLogP of -1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).