(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N9O5S3 — CID 88611755

About (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-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-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88611755) has the molecular formula C22H25N9O5S3 and a molecular weight of 591.70 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-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-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88611755
• Molecular Formula: C22H25N9O5S3
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.11
• IUPAC Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCN1C(C2=C(C(=O)O)N3C(=O)C(C=S)(NC(=O)/C(=N\OCC)c4csc(N)n4)[C@@H]3SC2)=NC(N)=CC1N
• InChI: InChI=1S/C22H25N9O5S3/c1-3-5-30-13(24)6-12(23)27-16(30)10-7-38-20-22(9-37,19(35)31(20)15(10)18(33)34)28-17(32)14(29-36-4-2)11-8-39-21(25)26-11/h3,6,8-9,13,20H,1,4-5,7,23-24H2,2H3,(H2,25,26)(H,28,32)(H,33,34)/b29-14-/t13?,20-,22?/m0/s1
• InChIKey: QFYSVFYFTWJCFU-QWCDAPTGSA-N
• XLogP: -0.44
• TPSA: 214.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-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-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88611755) is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-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-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-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-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCN1C(C2=C(C(=O)O)N3C(=O)C(C=S)(NC(=O)/C(=N\OCC)c4csc(N)n4)[C@@H]3SC2)=NC(N)=CC1N.

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

The InChIKey is QFYSVFYFTWJCFU-QWCDAPTGSA-N. The full InChI is InChI=1S/C22H25N9O5S3/c1-3-5-30-13(24)6-12(23)27-16(30)10-7-38-20-22(9-37,19(35)31(20)15(10)18(33)34)28-17(32)14(29-36-4-2)11-8-39-21(25)26-11/h3,6,8-9,13,20H,1,4-5,7,23-24H2,2H3,(H2,25,26)(H,28,32)(H,33,34)/b29-14-/t13?,20-,22?/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-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-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 591.70 g/mol, XLogP of -0.44, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(4,6-diamino-3-prop-2-enyl-4H-pyrimidin-2-yl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88611755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).