(6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H20N6O5S — CID 88707202

About (6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88707202) has the molecular formula C18H20N6O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88707202
• Molecular Formula: C18H20N6O5S
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.12
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC3CC3)c3nccc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C18H20N6O5S/c1-8-7-30-17-12(16(26)24(17)13(8)18(27)28)22-15(25)11(23-29-6-9-2-3-9)14-20-5-4-10(19)21-14/h4-5,9,12,17H,2-3,6-7H2,1H3,(H,22,25)(H,27,28)(H2,19,20,21)/b23-11-/t12-,17-/m1/s1
• InChIKey: HYNUAKARBGPLOY-QHZZFXJBSA-N
• XLogP: -0.05
• TPSA: 160.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88707202) is (6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC3CC3)c3nccc(N)n3)[C@H]2SC1.

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

The InChIKey is HYNUAKARBGPLOY-QHZZFXJBSA-N. The full InChI is InChI=1S/C18H20N6O5S/c1-8-7-30-17-12(16(26)24(17)13(8)18(27)28)22-15(25)11(23-29-6-9-2-3-9)14-20-5-4-10(19)21-14/h4-5,9,12,17H,2-3,6-7H2,1H3,(H,22,25)(H,27,28)(H2,19,20,21)/b23-11-/t12-,17-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 432.46 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(4-aminopyrimidin-2-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88707202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).