(7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H28N9O8S2+ — CID 172936714

About (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172936714) has the molecular formula C24H28N9O8S2+ and a molecular weight of 634.68 g/mol. Its IUPAC name is (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172936714
• Molecular Formula: C24H28N9O8S2+
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.15
• IUPAC Name: (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Nc1c(N)nc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)C3SC2)c1N
• InChI: InChI=1S/C24H27N9O8S2/c1-9(34)29-15-17(25)28-8-32(18(15)26)5-10-6-42-20-11(19(36)33(20)16(10)21(37)38)4-13(35)14(12-7-43-23(27)30-12)31-41-24(2,3)22(39)40/h7-8,11,20H,4-6H2,1-3H3,(H8,25,26,27,29,30,31,34,35,37,38,39,40)/p+1/t11-,20?/m1/s1
• InChIKey: ZKJQSTUXFQTWRQ-UAPALYRASA-O
• XLogP: -0.36
• TPSA: 270.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172936714) is (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Nc1c(N)nc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)C3SC2)c1N.

What is the InChIKey of (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZKJQSTUXFQTWRQ-UAPALYRASA-O. The full InChI is InChI=1S/C24H27N9O8S2/c1-9(34)29-15-17(25)28-8-32(18(15)26)5-10-6-42-20-11(19(36)33(20)16(10)21(37)38)4-13(35)14(12-7-43-23(27)30-12)31-41-24(2,3)22(39)40/h7-8,11,20H,4-6H2,1-3H3,(H8,25,26,27,29,30,31,34,35,37,38,39,40)/p+1/t11-,20?/m1/s1.

What are the key properties of (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 634.68 g/mol, XLogP of -0.36, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172936714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).