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

C16H25N6O3S2+ — CID 67788277

About (6R)-7-amino-3-[(4,6-diamino-1,5-diethylpyrimidin-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-1,5-diethylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67788277) has the molecular formula C16H25N6O3S2+ and a molecular weight of 413.55 g/mol. Its IUPAC name is (6R)-7-amino-3-[(4,6-diamino-1,5-diethylpyrimidin-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-1,5-diethylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67788277
• Molecular Formula: C16H25N6O3S2+
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.14
• IUPAC Name: (6R)-7-amino-3-[(4,6-diamino-1,5-diethylpyrimidin-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+](CC)c1N
• InChI: InChI=1S/C16H24N6O3S2/c1-3-8-10(18)20-15(21(4-2)11(8)19)27-7-16(14(24)25)5-22-12(23)9(17)13(22)26-6-16/h9,13H,3-7,17H2,1-2H3,(H4,18,19,24,25)/p+1/t9?,13-,16?/m1/s1
• InChIKey: HCXWEUFYNQNFGE-MQLBYTAOSA-O
• XLogP: -0.48
• TPSA: 152.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	-0.48
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-1,5-diethylpyrimidin-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-1,5-diethylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67788277) is (6R)-7-amino-3-[(4,6-diamino-1,5-diethylpyrimidin-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-1,5-diethylpyrimidin-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-1,5-diethylpyrimidin-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+](CC)c1N.

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

The InChIKey is HCXWEUFYNQNFGE-MQLBYTAOSA-O. The full InChI is InChI=1S/C16H24N6O3S2/c1-3-8-10(18)20-15(21(4-2)11(8)19)27-7-16(14(24)25)5-22-12(23)9(17)13(22)26-6-16/h9,13H,3-7,17H2,1-2H3,(H4,18,19,24,25)/p+1/t9?,13-,16?/m1/s1.

What are the key properties of (6R)-7-amino-3-[(4,6-diamino-1,5-diethylpyrimidin-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-1,5-diethylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 413.55 g/mol, XLogP of -0.48, 6 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-1,5-diethylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67788277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).