[(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C24H29N9O10S2 — CID 172953679

About [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 172953679) has the molecular formula C24H29N9O10S2 and a molecular weight of 667.68 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 172953679
• Molecular Formula: C24H29N9O10S2
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.15
• IUPAC Name: [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2cnc(-n3cc[n+](CCCN)c3)nc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-]
• InChI: InChI=1S/C24H29N9O10S2/c1-24(2)15(20(35)33(24)43-45(38,39)40)8-17(34)19(16-12-44-22(26)29-16)30-42-18(21(36)37)11-41-14-9-27-23(28-10-14)32-7-6-31(13-32)5-3-4-25/h6-7,9-10,12-13,15,18H,3-5,8,11,25H2,1-2H3,(H3-,26,29,36,37,38,39,40)/b30-19-/t15-,18+/m1/s1
• InChIKey: ADQQJKNUOIRBJF-QKQSAWDGSA-N
• XLogP: -1.22
• TPSA: 271.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 172953679) is [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2cnc(-n3cc[n+](CCCN)c3)nc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-].

What is the InChIKey of [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is ADQQJKNUOIRBJF-QKQSAWDGSA-N. The full InChI is InChI=1S/C24H29N9O10S2/c1-24(2)15(20(35)33(24)43-45(38,39)40)8-17(34)19(16-12-44-22(26)29-16)30-42-18(21(36)37)11-41-14-9-27-23(28-10-14)32-7-6-31(13-32)5-3-4-25/h6-7,9-10,12-13,15,18H,3-5,8,11,25H2,1-2H3,(H3-,26,29,36,37,38,39,40)/b30-19-/t15-,18+/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 667.68 g/mol, XLogP of -1.22, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-[(1S)-2-[2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]pyrimidin-5-yl]oxy-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 172953679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).