[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate

C15H22N2O9PS+ — CID 129218145

About [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate (PubChem CID 129218145) has the molecular formula C15H22N2O9PS+ and a molecular weight of 437.39 g/mol. Its IUPAC name is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate
• PubChem CID: 129218145
• Molecular Formula: C15H22N2O9PS+
• Molecular Weight: 437.39 g/mol
• Exact Mass: 437.08
• IUPAC Name: [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2ccns2)OCC1(C)C
• InChI: InChI=1S/C15H21N2O9PS/c1-15(2)8-24-27(21,25-9-23-14(20)10-4-7-17-28-10)26-12(15)13(19)16-6-5-11(18)22-3/h4,7,12,21H,5-6,8-9H2,1-3H3/p+1/t12-,27?/m0/s1
• InChIKey: GTXFQZKVKVRPCI-JHQHAWHRSA-O
• XLogP: 1.06
• TPSA: 142.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.39
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate?

The IUPAC name of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate (CID 129218145) is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate.

What is the SMILES notation for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate?

The canonical SMILES for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)c2ccns2)OCC1(C)C.

What is the InChIKey of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate?

The InChIKey is GTXFQZKVKVRPCI-JHQHAWHRSA-O. The full InChI is InChI=1S/C15H21N2O9PS/c1-15(2)8-24-27(21,25-9-23-14(20)10-4-7-17-28-10)26-12(15)13(19)16-6-5-11(18)22-3/h4,7,12,21H,5-6,8-9H2,1-3H3/p+1/t12-,27?/m0/s1.

What are the key properties of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate?

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate has a molecular weight of 437.39 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate is sourced from PubChem (CID 129218145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).