(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H23N11O5S3 — CID 173322954

About (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173322954) has the molecular formula C18H23N11O5S3 and a molecular weight of 569.66 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173322954
• Molecular Formula: C18H23N11O5S3
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.10
• IUPAC Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(N)=C(N)C(N)N3N)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H23N11O5S3/c1-34-27-8(6-4-36-17(22)24-6)13(30)25-9-14(31)28-10(16(32)33)5(2-35-15(9)28)3-37-18-26-11(20)7(19)12(21)29(18)23/h4,9,12,15H,2-3,19-21,23H2,1H3,(H2,22,24)(H,25,30)(H,32,33)/b27-8-/t9?,12?,15-/m0/s1
• InChIKey: MLJMRLCFSDYNRI-GUGZTMLUSA-N
• XLogP: -2.54
• TPSA: 266.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173322954) is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(N)=C(N)C(N)N3N)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MLJMRLCFSDYNRI-GUGZTMLUSA-N. The full InChI is InChI=1S/C18H23N11O5S3/c1-34-27-8(6-4-36-17(22)24-6)13(30)25-9-14(31)28-10(16(32)33)5(2-35-15(9)28)3-37-18-26-11(20)7(19)12(21)29(18)23/h4,9,12,15H,2-3,19-21,23H2,1H3,(H2,22,24)(H,25,30)(H,32,33)/b27-8-/t9?,12?,15-/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 569.66 g/mol, XLogP of -2.54, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3,4,5,6-tetraamino-4H-pyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173322954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).