propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride

C23H31ClN3O9P — CID 138470194

About propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride (PubChem CID 138470194) has the molecular formula C23H31ClN3O9P and a molecular weight of 559.94 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride
• PubChem CID: 138470194
• Molecular Formula: C23H31ClN3O9P
• Molecular Weight: 559.94 g/mol
• Exact Mass: 559.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)Oc1ccccc1.[Cl-]
• InChI: InChI=1S/C23H30N3O9P.ClH/c1-14(2)33-23(30)15(3)25-36(31,35-17-9-5-4-6-10-17)32-13-18-19(27)20(28)22(34-18)26-11-7-8-16(12-26)21(24)29;/h4-12,14-15,18-20,22,27-28H,13H2,1-3H3,(H2-,24,25,29,31);1H/t15-,18+,19+,20+,22+,36?;/m0./s1
• InChIKey: XZXQNRPGBKBVHE-LIMNDHDMSA-N
• XLogP: -2.17
• TPSA: 170.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.94
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride (CID 138470194) is propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O)Oc1ccccc1.[Cl-].

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride?

The InChIKey is XZXQNRPGBKBVHE-LIMNDHDMSA-N. The full InChI is InChI=1S/C23H30N3O9P.ClH/c1-14(2)33-23(30)15(3)25-36(31,35-17-9-5-4-6-10-17)32-13-18-19(27)20(28)22(34-18)26-11-7-8-16(12-26)21(24)29;/h4-12,14-15,18-20,22,27-28H,13H2,1-3H3,(H2-,24,25,29,31);1H/t15-,18+,19+,20+,22+,36?;/m0./s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride?

propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride has a molecular weight of 559.94 g/mol, XLogP of -2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride is sourced from PubChem (CID 138470194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).