(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H27N10O7S3+ — CID 173355479

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-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-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173355479) has the molecular formula C21H27N10O7S3+ and a molecular weight of 627.71 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-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-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173355479
• Molecular Formula: C21H27N10O7S3+
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.12
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CNc1c(C)c(N)nc(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NOCC(=O)O)c4csc(N)n4)C(=O)N3C2)[n+]1N
• InChI: InChI=1S/C21H26N10O7S3/c1-8-13(22)28-20(31(24)14(8)25-2)41-7-21(18(36)37)5-30-16(35)12(17(30)40-6-21)27-15(34)11(29-38-3-10(32)33)9-4-39-19(23)26-9/h4,12,17H,3,5-7,24H2,1-2H3,(H7,22,23,25,26,27,32,33,34,36,37)/p+1/t12?,17-,21?/m1/s1
• InChIKey: LTXMWOIGNIPELU-AAPKNJOASA-O
• XLogP: -1.88
• TPSA: 265.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	7
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-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-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-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173355479) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-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-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-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-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CNc1c(C)c(N)nc(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NOCC(=O)O)c4csc(N)n4)C(=O)N3C2)[n+]1N.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is LTXMWOIGNIPELU-AAPKNJOASA-O. The full InChI is InChI=1S/C21H26N10O7S3/c1-8-13(22)28-20(31(24)14(8)25-2)41-7-21(18(36)37)5-30-16(35)12(17(30)40-6-21)27-15(34)11(29-38-3-10(32)33)9-4-39-19(23)26-9/h4,12,17H,3,5-7,24H2,1-2H3,(H7,22,23,25,26,27,32,33,34,36,37)/p+1/t12?,17-,21?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-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-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 627.71 g/mol, XLogP of -1.88, 11 rotatable bonds, 7 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-(carboxymethoxyimino)acetyl]amino]-3-[[1,4-diamino-5-methyl-6-(methylamino)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173355479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).