bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane

C19H34N2O29S5-6 — CID 159170965

About bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane

bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane (PubChem CID 159170965) has the molecular formula C19H34N2O29S5-6 and a molecular weight of 914.80 g/mol. Its IUPAC name is bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane.

Molecular Properties

• Compound Name: bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane
• PubChem CID: 159170965
• Molecular Formula: C19H34N2O29S5-6
• Molecular Weight: 914.80 g/mol
• Exact Mass: 913.99
• IUPAC Name: bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane
• SMILES: C.O=C([O-])C1OCC(OS(=O)(=O)[O-])[C@H](O)[C@@H]1O.O=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])[C@@H](O)[C@H]1O.O=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])[C@@H](O)[C@H]1O
• InChI: InChI=1S/2C6H13NO10S2.C6H10O9S.CH4/c2*8-5-3(7-18(10,11)12)1-16-4(6(5)9)2-17-19(13,14)15;7-3-2(15-16(11,12)13)1-14-5(4(3)8)6(9)10;/h2*3-9H,1-2H2,(H,10,11,12)(H,13,14,15);2-5,7-8H,1H2,(H,9,10)(H,11,12,13);1H4/p-6/t2*3?,4?,5-,6+;2?,3-,4-,5?;/m000./s1
• InChIKey: KLRKQZVAJAEJQC-LSFFQBKDSA-H
• XLogP: -11.66
• TPSA: 526.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.80
LogP ≤ 5	-11.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane?

The IUPAC name of bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane (CID 159170965) is bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane.

What is the SMILES notation for bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane?

The canonical SMILES for bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane is C.O=C([O-])C1OCC(OS(=O)(=O)[O-])[C@H](O)[C@@H]1O.O=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])[C@@H](O)[C@H]1O.O=S(=O)([O-])NC1COC(COS(=O)(=O)[O-])[C@@H](O)[C@H]1O.

What is the InChIKey of bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane?

The InChIKey is KLRKQZVAJAEJQC-LSFFQBKDSA-H. The full InChI is InChI=1S/2C6H13NO10S2.C6H10O9S.CH4/c2*8-5-3(7-18(10,11)12)1-16-4(6(5)9)2-17-19(13,14)15;7-3-2(15-16(11,12)13)1-14-5(4(3)8)6(9)10;/h2*3-9H,1-2H2,(H,10,11,12)(H,13,14,15);2-5,7-8H,1H2,(H,9,10)(H,11,12,13);1H4/p-6/t2*3?,4?,5-,6+;2?,3-,4-,5?;/m000./s1.

What are the key properties of bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane?

bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane has a molecular weight of 914.80 g/mol, XLogP of -11.66, 13 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(3S,4S)-3,4-dihydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate);(3S,4R)-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate;methane is sourced from PubChem (CID 159170965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).