(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid

C9H18NO11P — CID 102506300

About (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid (PubChem CID 102506300) has the molecular formula C9H18NO11P and a molecular weight of 347.21 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid
• PubChem CID: 102506300
• Molecular Formula: C9H18NO11P
• Molecular Weight: 347.21 g/mol
• Exact Mass: 347.06
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid
• SMILES: N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C9H18NO11P/c10-2(9(16)17)1-20-22(18,19)21-8-6(14)4(12)3(11)5(13)7(8)15/h2-8,11-15H,1,10H2,(H,16,17)(H,18,19)/t2-,3?,4-,5+,6+,7+,8?/m0/s1
• InChIKey: DNOYQCBMYUPUNL-DQRYPGICSA-N
• XLogP: -4.28
• TPSA: 220.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.21
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid (CID 102506300) is (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid is N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid?

The InChIKey is DNOYQCBMYUPUNL-DQRYPGICSA-N. The full InChI is InChI=1S/C9H18NO11P/c10-2(9(16)17)1-20-22(18,19)21-8-6(14)4(12)3(11)5(13)7(8)15/h2-8,11-15H,1,10H2,(H,16,17)(H,18,19)/t2-,3?,4-,5+,6+,7+,8?/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid has a molecular weight of 347.21 g/mol, XLogP of -4.28, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 102506300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).