(6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H23N6O3S2+ — CID 67788736

About (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67788736) has the molecular formula C15H23N6O3S2+ and a molecular weight of 399.52 g/mol. Its IUPAC name is (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67788736
• Molecular Formula: C15H23N6O3S2+
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.13
• IUPAC Name: (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CCc1c(N)nc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)[n+](C)c1N
• InChI: InChI=1S/C15H22N6O3S2/c1-3-7-9(17)19-14(20(2)10(7)18)26-6-15(13(23)24)4-21-11(22)8(16)12(21)25-5-15/h8,12H,3-6,16H2,1-2H3,(H4,17,18,23,24)/p+1/t8?,12-,15?/m1/s1
• InChIKey: UQGIIHSHZDKCKG-UEMDCWBHSA-O
• XLogP: -0.96
• TPSA: 152.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67788736) is (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCc1c(N)nc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)[n+](C)c1N.

What is the InChIKey of (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is UQGIIHSHZDKCKG-UEMDCWBHSA-O. The full InChI is InChI=1S/C15H22N6O3S2/c1-3-7-9(17)19-14(20(2)10(7)18)26-6-15(13(23)24)4-21-11(22)8(16)12(21)25-5-15/h8,12H,3-6,16H2,1-2H3,(H4,17,18,23,24)/p+1/t8?,12-,15?/m1/s1.

What are the key properties of (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 399.52 g/mol, XLogP of -0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67788736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).