(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate

C24H26N4O9 — CID 139032772

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate (PubChem CID 139032772) has the molecular formula C24H26N4O9 and a molecular weight of 514.49 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 139032772
• Molecular Formula: C24H26N4O9
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate
• SMILES: CC(Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)[n+]1cc(NC(=O)Nc2ccccc2)on1
• InChI: InChI=1S/C24H26N4O9/c1-13(28-12-17(37-27-28)26-24(34)25-15-5-3-2-4-6-15)11-14-7-9-16(10-8-14)35-23-20(31)18(29)19(30)21(36-23)22(32)33/h2-10,12-13,18-21,23,29-31H,11H2,1H3,(H2-,25,26,27,32,33,34)/t13?,18-,19-,20+,21-,23+/m0/s1
• InChIKey: KMXSIPGSVRLJAV-NHTXKFPZSA-N
• XLogP: -0.65
• TPSA: 190.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate (CID 139032772) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate is CC(Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)[n+]1cc(NC(=O)Nc2ccccc2)on1.

What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate?

The InChIKey is KMXSIPGSVRLJAV-NHTXKFPZSA-N. The full InChI is InChI=1S/C24H26N4O9/c1-13(28-12-17(37-27-28)26-24(34)25-15-5-3-2-4-6-15)11-14-7-9-16(10-8-14)35-23-20(31)18(29)19(30)21(36-23)22(32)33/h2-10,12-13,18-21,23,29-31H,11H2,1H3,(H2-,25,26,27,32,33,34)/t13?,18-,19-,20+,21-,23+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate?

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate has a molecular weight of 514.49 g/mol, XLogP of -0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[5-(phenylcarbamoylamino)oxadiazol-3-ium-3-yl]propyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 139032772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).