3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

C14H25NO20S3 — CID 58980594

About 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 58980594) has the molecular formula C14H25NO20S3 and a molecular weight of 623.54 g/mol. Its IUPAC name is 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 58980594
• Molecular Formula: C14H25NO20S3
• Molecular Weight: 623.54 g/mol
• Exact Mass: 623.01
• IUPAC Name: 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1OC(O)C(OS(=O)(=O)O)C(O)C1COCC1OC(COS(=O)(=O)O)C(O)C(O)C1NS(=O)(=O)O
• InChI: InChI=1S/C14H25NO20S3/c16-8-4(11(13(19)20)34-14(21)12(8)35-38(28,29)30)1-31-2-5-7(15-36(22,23)24)10(18)9(17)6(33-5)3-32-37(25,26)27/h4-12,14-18,21H,1-3H2,(H,19,20)(H,22,23,24)(H,25,26,27)(H,28,29,30)
• InChIKey: ZFZHYQLGAWLJCM-UHFFFAOYSA-N
• XLogP: -5.96
• TPSA: 339.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	-5.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 58980594) is 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid is O=C(O)C1OC(O)C(OS(=O)(=O)O)C(O)C1COCC1OC(COS(=O)(=O)O)C(O)C(O)C1NS(=O)(=O)O.

What is the InChIKey of 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is ZFZHYQLGAWLJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO20S3/c16-8-4(11(13(19)20)34-14(21)12(8)35-38(28,29)30)1-31-2-5-7(15-36(22,23)24)10(18)9(17)6(33-5)3-32-37(25,26)27/h4-12,14-18,21H,1-3H2,(H,19,20)(H,22,23,24)(H,25,26,27)(H,28,29,30).

What are the key properties of 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid?

3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 623.54 g/mol, XLogP of -5.96, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 58980594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).