[(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate

C14H26N2O19S4-4 — CID 91258011

IUPAC[(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
SMILESCC1OC(COS(=O)(=O)[O-])CC(O)C1NS(=O)(=O)[O-].CO[C@@H]1OC(COS(=O)(=O)[O-])CC(O)[C@@H]1NS(=O)(=O)[O-]
InChIInChI=1S/C7H15NO10S2.C7H15NO9S2/c1-16-7-6(8-19(10,11)12)5(9)2-4(18-7)3-17-20(13,14)15;1-4-7(8-18(10,11)12)6(9)2-5(17-4)3-16-19(13,14)15/h4-9H,2-3H2,1H3,(H,10,11,12)(H,13,14,15);4-9H,2-3H2,1H3,(H,10,11,12)(H,13,14,15)/p-4/t4?,5?,6-,7+;/m0./s1
InChIKeyBWIMASNHPKFAAK-RCSYXONVSA-J
MW654.62 g/mol
LogP-5.58
Rot. Bonds11

About [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate

[(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate (PubChem CID 91258011) has the molecular formula C14H26N2O19S4-4 and a molecular weight of 654.62 g/mol. Its IUPAC name is [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate.

Molecular Properties

Compound Name[(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
PubChem CID91258011
Molecular FormulaC14H26N2O19S4-4
Molecular Weight654.62 g/mol
Exact Mass654.00
IUPAC Name[(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate
SMILESCC1OC(COS(=O)(=O)[O-])CC(O)C1NS(=O)(=O)[O-].CO[C@@H]1OC(COS(=O)(=O)[O-])CC(O)[C@@H]1NS(=O)(=O)[O-]
InChIInChI=1S/C7H15NO10S2.C7H15NO9S2/c1-16-7-6(8-19(10,11)12)5(9)2-4(18-7)3-17-20(13,14)15;1-4-7(8-18(10,11)12)6(9)2-5(17-4)3-16-19(13,14)15/h4-9H,2-3H2,1H3,(H,10,11,12)(H,13,14,15);4-9H,2-3H2,1H3,(H,10,11,12)(H,13,14,15)/p-4/t4?,5?,6-,7+;/m0./s1
InChIKeyBWIMASNHPKFAAK-RCSYXONVSA-J
XLogP-5.58
TPSA339.47 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 5-5.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 89349354
tetrasodium;(3S,4R,6R)-4,6-dihydroxy-3-[(2R,4R)-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
CID 140513422
tridecasodium;(5-acetamido-4-hydroxy-6-methyloxan-2-yl)methyl sulfate;4,5-dihydroxy-3-methoxyoxane-2-carboxylate;[6-(4,5-dihydroxyoxan-3-yl)oxy-4-hydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-5-[4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate;diformate;tetrahydrate
CID 160790561
[(4R,6R)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 90862674
[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 59920816
N-[4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 118494513
[(2S,5R,6R)-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 146385304
(2S,5S)-2-methoxy-6-methyloxane-3,5-diol
CID 130896267
[(4R)-5-acetamido-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 88533117
(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate
CID 20705033
methyl 2-(4,5-dihydroxy-6-methoxyoxan-2-yl)acetate
CID 67990824
(2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 91930356

Frequently Asked Questions

What is the IUPAC name of [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate?
The IUPAC name of [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate (CID 91258011) is [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate.
What is the SMILES notation for [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate?
The canonical SMILES for [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate is CC1OC(COS(=O)(=O)[O-])CC(O)C1NS(=O)(=O)[O-].CO[C@@H]1OC(COS(=O)(=O)[O-])CC(O)[C@@H]1NS(=O)(=O)[O-].
What is the InChIKey of [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate?
The InChIKey is BWIMASNHPKFAAK-RCSYXONVSA-J. The full InChI is InChI=1S/C7H15NO10S2.C7H15NO9S2/c1-16-7-6(8-19(10,11)12)5(9)2-4(18-7)3-17-20(13,14)15;1-4-7(8-18(10,11)12)6(9)2-5(17-4)3-16-19(13,14)15/h4-9H,2-3H2,1H3,(H,10,11,12)(H,13,14,15);4-9H,2-3H2,1H3,(H,10,11,12)(H,13,14,15)/p-4/t4?,5?,6-,7+;/m0./s1.
What are the key properties of [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate?
[(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate has a molecular weight of 654.62 g/mol, XLogP of -5.58, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R)-4-hydroxy-6-methoxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate;[4-hydroxy-6-methyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate is sourced from PubChem (CID 91258011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).