(6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N9O5S3 — CID 57236078

About (6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57236078) has the molecular formula C22H25N9O5S3 and a molecular weight of 591.70 g/mol. Its IUPAC name is (6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57236078
• Molecular Formula: C22H25N9O5S3
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.11
• IUPAC Name: (6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C1\CC(N)N(CC)C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCC#C)c4csc(N)n4)[C@@H]3SC2)=N1
• InChI: InChI=1S/C22H25N9O5S3/c1-3-5-36-29-14(11-9-38-21(25)26-11)17(32)28-15-18(33)31-16(20(34)35)10(7-37-19(15)31)8-39-22-27-12(23)6-13(24)30(22)4-2/h1,9,13,15,19,23H,4-8,24H2,2H3,(H2,25,26)(H,28,32)(H,34,35)/b23-12+,29-14?/t13?,15?,19-/m0/s1
• InChIKey: MLWKIEQQBHVCSF-REBSEDESSA-N
• XLogP: -0.11
• TPSA: 212.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57236078) is (6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-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-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C1\CC(N)N(CC)C(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCC#C)c4csc(N)n4)[C@@H]3SC2)=N1.

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

The InChIKey is MLWKIEQQBHVCSF-REBSEDESSA-N. The full InChI is InChI=1S/C22H25N9O5S3/c1-3-5-36-29-14(11-9-38-21(25)26-11)17(32)28-15-18(33)31-16(20(34)35)10(7-37-19(15)31)8-39-22-27-12(23)6-13(24)30(22)4-2/h1,9,13,15,19,23H,4-8,24H2,2H3,(H2,25,26)(H,28,32)(H,34,35)/b23-12+,29-14?/t13?,15?,19-/m0/s1.

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

(6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-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 -0.11, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57236078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).