disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide

C15H23NNa2O15S — CID 176539038

About disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide

disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide (PubChem CID 176539038) has the molecular formula C15H23NNa2O15S and a molecular weight of 535.39 g/mol. Its IUPAC name is disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide.

Molecular Properties

• Compound Name: disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide
• PubChem CID: 176539038
• Molecular Formula: C15H23NNa2O15S
• Molecular Weight: 535.39 g/mol
• Exact Mass: 535.06
• IUPAC Name: disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide
• SMILES: CO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]2O[CH-][C@@H](O)[C@H](O)C2O)C1NC(C)=O.O=C=O.[Na+].[Na+]
• InChI: InChI=1S/C14H24NO13S.CO2.2Na/c1-5(16)15-8-12(28-14-11(20)9(18)6(17)3-25-14)10(19)7(27-13(8)24-2)4-26-29(21,22)23;2-1-3;;/h3,6-14,17-20H,4H2,1-2H3,(H,15,16)(H,21,22,23);;;/q-1;;2*+1/p-1/t6-,7?,8?,9+,10-,11?,12-,13+,14+;;;/m1.../s1
• InChIKey: ATVGEKHNOQYINS-OAEPGLOOSA-M
• XLogP: -10.89
• TPSA: 247.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	-10.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide?

The IUPAC name of disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide (CID 176539038) is disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide.

What is the SMILES notation for disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide?

The canonical SMILES for disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide is CO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]2O[CH-][C@@H](O)[C@H](O)C2O)C1NC(C)=O.O=C=O.[Na+].[Na+].

What is the InChIKey of disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide?

The InChIKey is ATVGEKHNOQYINS-OAEPGLOOSA-M. The full InChI is InChI=1S/C14H24NO13S.CO2.2Na/c1-5(16)15-8-12(28-14-11(20)9(18)6(17)3-25-14)10(19)7(27-13(8)24-2)4-26-29(21,22)23;2-1-3;;/h3,6-14,17-20H,4H2,1-2H3,(H,15,16)(H,21,22,23);;;/q-1;;2*+1/p-1/t6-,7?,8?,9+,10-,11?,12-,13+,14+;;;/m1.../s1.

What are the key properties of disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide?

disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide has a molecular weight of 535.39 g/mol, XLogP of -10.89, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide is sourced from PubChem (CID 176539038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).