(6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H17N5O5S2 — CID 70539997

About (6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70539997) has the molecular formula C14H17N5O5S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70539997
• Molecular Formula: C14H17N5O5S2
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.07
• IUPAC Name: (6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCn1c(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n[nH]c(=O)c1=O
• InChI: InChI=1S/C14H17N5O5S2/c1-2-3-18-11(22)9(20)16-17-14(18)26-5-6-4-25-12-7(15)10(21)19(12)8(6)13(23)24/h7,12H,2-5,15H2,1H3,(H,16,20)(H,23,24)/t7?,12-/m1/s1
• InChIKey: YXJSSRYJRIYNOY-RKSKCOGQSA-N
• XLogP: -0.99
• TPSA: 151.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70539997) is (6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCn1c(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n[nH]c(=O)c1=O.

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

The InChIKey is YXJSSRYJRIYNOY-RKSKCOGQSA-N. The full InChI is InChI=1S/C14H17N5O5S2/c1-2-3-18-11(22)9(20)16-17-14(18)26-5-6-4-25-12-7(15)10(21)19(12)8(6)13(23)24/h7,12H,2-5,15H2,1H3,(H,16,20)(H,23,24)/t7?,12-/m1/s1.

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

(6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[(5,6-dioxo-4-propyl-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70539997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).