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

C18H21N6O4S2+ — CID 67788433

About (6R)-7-amino-3-[[4,6-diamino-1-(4-hydroxyphenyl)pyrimidin-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-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67788433) has the molecular formula C18H21N6O4S2+ and a molecular weight of 449.54 g/mol. Its IUPAC name is (6R)-7-amino-3-[[4,6-diamino-1-(4-hydroxyphenyl)pyrimidin-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-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67788433
• Molecular Formula: C18H21N6O4S2+
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.11
• IUPAC Name: (6R)-7-amino-3-[[4,6-diamino-1-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1cc(N)[n+](-c2ccc(O)cc2)c(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)n1
• InChI: InChI=1S/C18H20N6O4S2/c19-11-5-12(20)24(9-1-3-10(25)4-2-9)17(22-11)30-8-18(16(27)28)6-23-14(26)13(21)15(23)29-7-18/h1-5,13,15H,6-8,21H2,(H5,19,20,25,27,28)/p+1/t13?,15-,18?/m1/s1
• InChIKey: AOJHKVRHVCPTCK-NSWWBONSSA-O
• XLogP: -0.37
• TPSA: 172.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(4-hydroxyphenyl)pyrimidin-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-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67788433) is (6R)-7-amino-3-[[4,6-diamino-1-(4-hydroxyphenyl)pyrimidin-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-(4-hydroxyphenyl)pyrimidin-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-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1cc(N)[n+](-c2ccc(O)cc2)c(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)n1.

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

The InChIKey is AOJHKVRHVCPTCK-NSWWBONSSA-O. The full InChI is InChI=1S/C18H20N6O4S2/c19-11-5-12(20)24(9-1-3-10(25)4-2-9)17(22-11)30-8-18(16(27)28)6-23-14(26)13(21)15(23)29-7-18/h1-5,13,15H,6-8,21H2,(H5,19,20,25,27,28)/p+1/t13?,15-,18?/m1/s1.

What are the key properties of (6R)-7-amino-3-[[4,6-diamino-1-(4-hydroxyphenyl)pyrimidin-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-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 449.54 g/mol, XLogP of -0.37, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[[4,6-diamino-1-(4-hydroxyphenyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67788433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).