[(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate

C18H34ClN2O8PS — CID 76974556

About [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate

[(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate (PubChem CID 76974556) has the molecular formula C18H34ClN2O8PS and a molecular weight of 504.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate
• PubChem CID: 76974556
• Molecular Formula: C18H34ClN2O8PS
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.15
• IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate
• SMILES: CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)[C@H](C)Cl)N(C)C1
• InChI: InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)16(29-30(25,26)27)14(23)18(28-15)31-4/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13-,14+,15+,16-,18+/m0/s1
• InChIKey: ZMGZEXFHZBYORP-GBBFUAINSA-N
• XLogP: 0.51
• TPSA: 148.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate (CID 76974556) is [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate is CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)[C@H](C)Cl)N(C)C1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate?

The InChIKey is ZMGZEXFHZBYORP-GBBFUAINSA-N. The full InChI is InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)16(29-30(25,26)27)14(23)18(28-15)31-4/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13-,14+,15+,16-,18+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate?

[(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate has a molecular weight of 504.97 g/mol, XLogP of 0.51, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 76974556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).