(6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N9O7S3 — CID 57182751

About (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57182751) has the molecular formula C20H21N9O7S3 and a molecular weight of 595.65 g/mol. Its IUPAC name is (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57182751
• Molecular Formula: C20H21N9O7S3
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.07
• IUPAC Name: (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C1\CC(N)N(C)C(C2=C(C(=O)O)N3C(=O)C(C=S)(NC(=O)C(=NOCC(=O)O)c4csc(N)n4)[C@@H]3SC2)=N1
• InChI: InChI=1S/C20H21N9O7S3/c1-28-10(22)2-9(21)25-14(28)7-4-38-18-20(6-37,17(35)29(18)13(7)16(33)34)26-15(32)12(27-36-3-11(30)31)8-5-39-19(23)24-8/h5-6,10,18,21H,2-4,22H2,1H3,(H2,23,24)(H,26,32)(H,30,31)(H,33,34)/b21-9+,27-12?/t10?,18-,20?/m0/s1
• InChIKey: QNSCRZUTLGXPLC-LCZHDGLOSA-N
• XLogP: -1.36
• TPSA: 249.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	6
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57182751) is (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C1\CC(N)N(C)C(C2=C(C(=O)O)N3C(=O)C(C=S)(NC(=O)C(=NOCC(=O)O)c4csc(N)n4)[C@@H]3SC2)=N1.

What is the InChIKey of (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QNSCRZUTLGXPLC-LCZHDGLOSA-N. The full InChI is InChI=1S/C20H21N9O7S3/c1-28-10(22)2-9(21)25-14(28)7-4-38-18-20(6-37,17(35)29(18)13(7)16(33)34)26-15(32)12(27-36-3-11(30)31)8-5-39-19(23)24-8/h5-6,10,18,21H,2-4,22H2,1H3,(H2,23,24)(H,26,32)(H,30,31)(H,33,34)/b21-9+,27-12?/t10?,18-,20?/m0/s1.

What are the key properties of (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 595.65 g/mol, XLogP of -1.36, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(4-amino-6-imino-3-methyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57182751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).