(2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

C17H31N4O7S+ — CID 146037065

About (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

(2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate (PubChem CID 146037065) has the molecular formula C17H31N4O7S+ and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate.

Molecular Properties

• Compound Name: (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
• PubChem CID: 146037065
• Molecular Formula: C17H31N4O7S+
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.19
• IUPAC Name: (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
• SMILES: C[C@@H](O)[C@@H]([NH3+])[C@H]1O[C@H](Sc2ncc(C[C@@H](C(=O)[O-])[N+](C)(C)C)[nH]2)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H30N4O7S/c1-7(22)10(18)14-12(24)11(23)13(25)16(28-14)29-17-19-6-8(20-17)5-9(15(26)27)21(2,3)4/h6-7,9-14,16,22-25H,5,18H2,1-4H3,(H-,19,20,26,27)/p+1/t7-,9+,10-,11+,12-,13-,14-,16-/m1/s1
• InChIKey: MZDFOQLXMBUKGA-KSZMXYAJSA-O
• XLogP: -4.33
• TPSA: 186.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?

The IUPAC name of (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate (CID 146037065) is (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate.

What is the SMILES notation for (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?

The canonical SMILES for (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate is C[C@@H](O)[C@@H]([NH3+])[C@H]1O[C@H](Sc2ncc(C[C@@H](C(=O)[O-])[N+](C)(C)C)[nH]2)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?

The InChIKey is MZDFOQLXMBUKGA-KSZMXYAJSA-O. The full InChI is InChI=1S/C17H30N4O7S/c1-7(22)10(18)14-12(24)11(23)13(25)16(28-14)29-17-19-6-8(20-17)5-9(15(26)27)21(2,3)4/h6-7,9-14,16,22-25H,5,18H2,1-4H3,(H-,19,20,26,27)/p+1/t7-,9+,10-,11+,12-,13-,14-,16-/m1/s1.

What are the key properties of (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?

(2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate has a molecular weight of 435.52 g/mol, XLogP of -4.33, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 146037065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).