(6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H25N8O9S2+ — CID 10462307

About (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10462307) has the molecular formula C27H25N8O9S2+ and a molecular weight of 669.68 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10462307
• Molecular Formula: C27H25N8O9S2+
• Molecular Weight: 669.68 g/mol
• Exact Mass: 669.12
• IUPAC Name: (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1cc[n+](C/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O[C@H](C(=O)O)c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)cn1
• InChI: InChI=1S/C27H24N8O9S2/c28-17-5-7-34(11-30-17)6-1-2-13-9-45-24-19(23(39)35(24)20(13)25(40)41)32-22(38)18(14-10-46-27(29)31-14)33-44-21(26(42)43)12-3-4-15(36)16(37)8-12/h1-5,7-8,10-11,19,21,24,28H,6,9H2,(H7,29,31,32,33,36,37,38,40,41,42,43)/p+1/b2-1+/t19-,21+,24-/m1/s1
• InChIKey: CJBUDJZTIYWQHV-BMUKVIBGSA-O
• XLogP: -0.06
• TPSA: 267.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.68
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10462307) is (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1cc[n+](C/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O[C@H](C(=O)O)c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)cn1.

What is the InChIKey of (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CJBUDJZTIYWQHV-BMUKVIBGSA-O. The full InChI is InChI=1S/C27H24N8O9S2/c28-17-5-7-34(11-30-17)6-1-2-13-9-45-24-19(23(39)35(24)20(13)25(40)41)32-22(38)18(14-10-46-27(29)31-14)33-44-21(26(42)43)12-3-4-15(36)16(37)8-12/h1-5,7-8,10-11,19,21,24,28H,6,9H2,(H7,29,31,32,33,36,37,38,40,41,42,43)/p+1/b2-1+/t19-,21+,24-/m1/s1.

What are the key properties of (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 669.68 g/mol, XLogP of -0.06, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-3-(4-aminopyrimidin-1-ium-1-yl)prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10462307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).