2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C14H21NO9 — CID 59859479

About 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 59859479) has the molecular formula C14H21NO9 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 59859479
• Molecular Formula: C14H21NO9
• Molecular Weight: 347.32 g/mol
• Exact Mass: 347.12
• IUPAC Name: 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C#CCCC(=O)NC1C(O)CC(O)(C(=O)O)OC1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C14H21NO9/c1-2-3-4-9(19)15-10-7(17)5-14(23,13(21)22)24-12(10)11(20)8(18)6-16/h1,7-8,10-12,16-18,20,23H,3-6H2,(H,15,19)(H,21,22)/t7?,8-,10?,11-,12?,14?/m1/s1
• InChIKey: WYMINHXTGJBZHT-SSOITORDSA-N
• XLogP: -3.48
• TPSA: 176.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.32
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 59859479) is 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C#CCCC(=O)NC1C(O)CC(O)(C(=O)O)OC1[C@H](O)[C@H](O)CO.

What is the InChIKey of 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is WYMINHXTGJBZHT-SSOITORDSA-N. The full InChI is InChI=1S/C14H21NO9/c1-2-3-4-9(19)15-10-7(17)5-14(23,13(21)22)24-12(10)11(20)8(18)6-16/h1,7-8,10-12,16-18,20,23H,3-6H2,(H,15,19)(H,21,22)/t7?,8-,10?,11-,12?,14?/m1/s1.

What are the key properties of 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 347.32 g/mol, XLogP of -3.48, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 59859479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).