(6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23N7O6S2 — CID 67783696

About (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67783696) has the molecular formula C22H23N7O6S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67783696
• Molecular Formula: C22H23N7O6S2
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.12
• IUPAC Name: (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=NC2=CN(CNC(=O)c3ccc(O)c(O)c3)NN2C(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)=C1
• InChI: InChI=1S/C22H23N7O6S2/c1-10-4-16(36-7-12-8-37-21-17(23)20(33)28(21)18(12)22(34)35)29-15(25-10)6-27(26-29)9-24-19(32)11-2-3-13(30)14(31)5-11/h2-6,17,21,26,30-31H,7-9,23H2,1H3,(H,24,32)(H,34,35)/t17-,21-/m1/s1
• InChIKey: DJNHPPOOLUJBFO-DYESRHJHSA-N
• XLogP: 0.25
• TPSA: 184.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67783696) is (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=NC2=CN(CNC(=O)c3ccc(O)c(O)c3)NN2C(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)=C1.

What is the InChIKey of (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DJNHPPOOLUJBFO-DYESRHJHSA-N. The full InChI is InChI=1S/C22H23N7O6S2/c1-10-4-16(36-7-12-8-37-21-17(23)20(33)28(21)18(12)22(34)35)29-15(25-10)6-27(26-29)9-24-19(32)11-2-3-13(30)14(31)5-11/h2-6,17,21,26,30-31H,7-9,23H2,1H3,(H,24,32)(H,34,35)/t17-,21-/m1/s1.

What are the key properties of (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 545.60 g/mol, XLogP of 0.25, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[[2-[[(3,4-dihydroxybenzoyl)amino]methyl]-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67783696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).