(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C19H24N10O5S3 — CID 173355533

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173355533) has the molecular formula C19H24N10O5S3 and a molecular weight of 568.67 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173355533
• Molecular Formula: C19H24N10O5S3
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.11
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(CSc3nc(N)c(N)c(N)[n+]3C)(C(=O)[O-])CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H24N10O5S3/c1-28-12(22)8(20)11(21)26-18(28)37-6-19(16(32)33)4-29-14(31)10(15(29)36-5-19)25-13(30)9(27-34-2)7-3-35-17(23)24-7/h3,10,15H,4-6H2,1-2H3,(H9,20,21,22,23,24,25,27,30,32,33)/t10?,15-,19?/m1/s1
• InChIKey: YTVOMCSVDZRMMT-ZTPDUIHDSA-N
• XLogP: -3.03
• TPSA: 244.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173355533) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CON=C(C(=O)NC1C(=O)N2CC(CSc3nc(N)c(N)c(N)[n+]3C)(C(=O)[O-])CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is YTVOMCSVDZRMMT-ZTPDUIHDSA-N. The full InChI is InChI=1S/C19H24N10O5S3/c1-28-12(22)8(20)11(21)26-18(28)37-6-19(16(32)33)4-29-14(31)10(15(29)36-5-19)25-13(30)9(27-34-2)7-3-35-17(23)24-7/h3,10,15H,4-6H2,1-2H3,(H9,20,21,22,23,24,25,27,30,32,33)/t10?,15-,19?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 568.67 g/mol, XLogP of -3.03, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(4,5,6-triamino-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173355533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).