(7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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

C26H32N9O7S2+ — CID 172918811

About (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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 172918811) has the molecular formula C26H32N9O7S2+ and a molecular weight of 646.73 g/mol. Its IUPAC name is (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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: 172918811
• Molecular Formula: C26H32N9O7S2+
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.19
• IUPAC Name: (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3cnc(N)c(NCCN)c3)CSC12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C26H31N9O7S2/c1-26(2,24(40)41)42-33-18(16-11-44-25(29)32-16)17(36)8-14-21(37)35-19(23(38)39)13(10-43-22(14)35)4-3-7-34-9-15(30-6-5-27)20(28)31-12-34/h3-4,9,11-12,14,22,28,30H,5-8,10,27H2,1-2H3,(H4,29,32,38,39,40,41)/p+1/b4-3+,33-18-/t14-,22?/m1/s1
• InChIKey: ZSSNFHWABYFCBN-REFZDGBOSA-O
• XLogP: 0.03
• TPSA: 253.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	0.03
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-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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 172918811) is (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3cnc(N)c(NCCN)c3)CSC12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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 ZSSNFHWABYFCBN-REFZDGBOSA-O. The full InChI is InChI=1S/C26H31N9O7S2/c1-26(2,24(40)41)42-33-18(16-11-44-25(29)32-16)17(36)8-14-21(37)35-19(23(38)39)13(10-43-22(14)35)4-3-7-34-9-15(30-6-5-27)20(28)31-12-34/h3-4,9,11-12,14,22,28,30H,5-8,10,27H2,1-2H3,(H4,29,32,38,39,40,41)/p+1/b4-3+,33-18-/t14-,22?/m1/s1.

What are the key properties of (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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 646.73 g/mol, XLogP of 0.03, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-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 172918811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).