(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C26H27N9O9S3 — CID 173312247

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173312247) has the molecular formula C26H27N9O9S3 and a molecular weight of 705.76 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173312247
• Molecular Formula: C26H27N9O9S3
• Molecular Weight: 705.76 g/mol
• Exact Mass: 705.11
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Cc1c(N)nc(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NO[C@H](C(=O)O)c4ccc(O)c(O)c4)c4csc(N)n4)C(=O)N3C2)nc1N
• InChI: InChI=1S/C26H27N9O9S3/c1-9-17(27)32-25(33-18(9)28)47-8-26(23(42)43)6-35-20(39)15(21(35)46-7-26)31-19(38)14(11-5-45-24(29)30-11)34-44-16(22(40)41)10-2-3-12(36)13(37)4-10/h2-5,15-16,21,36-37H,6-8H2,1H3,(H2,29,30)(H,31,38)(H,40,41)(H,42,43)(H4,27,28,32,33)/t15?,16-,21+,26?/m0/s1
• InChIKey: OHHVDDNEHZVDQP-BGYFCHNOSA-N
• XLogP: 0.21
• TPSA: 302.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.76
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173312247) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cc1c(N)nc(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NO[C@H](C(=O)O)c4ccc(O)c(O)c4)c4csc(N)n4)C(=O)N3C2)nc1N.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is OHHVDDNEHZVDQP-BGYFCHNOSA-N. The full InChI is InChI=1S/C26H27N9O9S3/c1-9-17(27)32-25(33-18(9)28)47-8-26(23(42)43)6-35-20(39)15(21(35)46-7-26)31-19(38)14(11-5-45-24(29)30-11)34-44-16(22(40)41)10-2-3-12(36)13(37)4-10/h2-5,15-16,21,36-37H,6-8H2,1H3,(H2,29,30)(H,31,38)(H,40,41)(H,42,43)(H4,27,28,32,33)/t15?,16-,21+,26?/m0/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 705.76 g/mol, XLogP of 0.21, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173312247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).