6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

C25H40N2O36S5 — CID 59576462

About 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 59576462) has the molecular formula C25H40N2O36S5 and a molecular weight of 1104.91 g/mol. Its IUPAC name is 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 59576462
• Molecular Formula: C25H40N2O36S5
• Molecular Weight: 1104.91 g/mol
• Exact Mass: 1104.00
• IUPAC Name: 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: O=C(O)NC1C(O)OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(CO)C(OC4OC(C(=O)O)CCC4OS(=O)(=O)O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C1O
• InChI: InChI=1S/C25H40N2O36S5/c28-3-7-14(58-22-6(61-66(44,45)46)2-1-5(55-22)19(31)32)15(62-67(47,48)49)10(27-64(38,39)40)23(56-7)59-16-12(30)17(63-68(50,51)52)24(60-18(16)20(33)34)57-13-8(4-53-65(41,42)43)54-21(35)9(11(13)29)26-25(36)37/h5-18,21-24,26-30,35H,1-4H2,(H,31,32)(H,33,34)(H,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
• InChIKey: JKWKSYSWUUFGNX-UHFFFAOYSA-N
• XLogP: -8.52
• TPSA: 590.26 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.91
LogP ≤ 5	-8.52
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 59576462) is 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is O=C(O)NC1C(O)OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(CO)C(OC4OC(C(=O)O)CCC4OS(=O)(=O)O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C1O.

What is the InChIKey of 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is JKWKSYSWUUFGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O36S5/c28-3-7-14(58-22-6(61-66(44,45)46)2-1-5(55-22)19(31)32)15(62-67(47,48)49)10(27-64(38,39)40)23(56-7)59-16-12(30)17(63-68(50,51)52)24(60-18(16)20(33)34)57-13-8(4-53-65(41,42)43)54-21(35)9(11(13)29)26-25(36)37/h5-18,21-24,26-30,35H,1-4H2,(H,31,32)(H,33,34)(H,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52).

What are the key properties of 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1104.91 g/mol, XLogP of -8.52, 21 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(carboxyamino)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[5-(6-carboxy-3-sulfooxyoxan-2-yl)oxy-6-(hydroxymethyl)-3-(sulfoamino)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 59576462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).